format: text

text:
# Laguerre functions and representations of 𝔰𝔲(1,1)

## 1. Introduction

Many special functions of hypergeometric type have an interpretation in representation theory of Lie groups and Lie algebras, see for example the book by Vilenkin and Klimyk . In this paper we consider the three dimensional Lie algebra $`𝔰𝔲(1,1)`$, generated by $`H`$, $`B`$ and $`C`$. Elements of $`𝔰𝔲(1,1)`$ are either elliptic, parabolic or hyperbolic elements, which correspond to the three conjugacy classes of the Lie group $`SU(1,1)`$. The self-adjoint element $`X_a=aH+BC`$, $`a`$, is an elliptic element for $`|a|>1`$, a parabolic element for $`|a|=1`$, and a hyperbolic element for $`|a|<1`$. In  Koelink and Van der Jeugt consider the action of $`X_a`$ in tensor products of positive discrete series representations. This leads to convolution identities for several hypergeometric orthogonal polynomials. The idea to look at elements of the form of $`X_a`$ is due to Granovskii and Zhedanov . The action of $`X_a`$ in the tensor product of a positive and a negative discrete series representation is considered in  for the elliptic case, and in  for the hyperbolic case. In this paper we investigate the remaining, parabolic, case. In  the quantum version of $`X_a`$ is studied. The Lie algebra $`𝔰𝔲(1,1)`$ is replaced by the quantized universal enveloping algebra $`𝒰_q\left(𝔰𝔲(1,1)\right)`$ and $`X_a`$ is replaced by a twisted primitive element. It turns out that in $`𝒰_q\left(𝔰𝔲(1,1)\right)`$ the three cases are all the same.

There are four classes of irreducible unitary representations of $`𝔰𝔲(1,1)`$, the positive and negative discrete series, the principal unitary series and the complementary series. The tensor product of a positive and a negative discrete series representation decomposes into a direct integral over the principal unitary series. Discrete terms can occur, and these terms correspond to one complementary series, or a finite number of discrete series. The Clebsch-Gordan coefficients for the standard bases are multiples of continuous dual Hahn polynomials.

We consider the element $`X=H+BC`$, which is a parabolic element. In the discrete series $`X`$ acts on the standard (elliptic) basis as a Jacobi operator, which corresponds to the three term recurrence relation for Laguerre polynomials. In the principal unitary series and the complementary series $`X`$ acts on the standard basis as a doubly infinity Jacobi operator, which corresponds to the recurrence relation for Laguerre functions. So the Laguerre polynomials and functions appear as overlap coefficients between the (generalized) eigenvectors of $`X`$ and the standard basis vectors. Using the differential equation for the Laguerre polynomials, we realize the generators $`H`$, $`B`$ and $`C`$ in the discrete series as differential operators acting on polynomials. In these realizations the action of the Casimir operator can be identified with the hypergeometric differential equation, which leads to Jacobi functions as Clebsch-Gordan coefficients for parabolic basis vectors. This gives a product formula for Laguerre polynomials, which has a similar structure as the discontinuous integral for Bessel functions of Weber and Schafheitlin.

This paper is organized as follows. In §2 we consider a certain doubly infinity Jacobi operator, which corresponds to the action of $`X`$ in the principle unitary series. Spectral analysis leads to orthogonality relations for Laguerre functions. This section is based on  by Masson and Repka.

In §3 we turn to representations of the Lie algebra $`𝔰𝔲(1,1)`$. We introduce the orthogonal polynomials and functions that we need in §3.1, and we give some of their properties. In §3.2 we introduce the Lie algebra $`𝔰𝔲(1,1)`$ and give the irreducible unitary representations. In §3.3 we diagonalize the element $`X`$ in the various representations, and we give generalized eigenvectors. In §3.4 the generators $`H`$, $`B`$ and $`C`$ are realized as differential operators. Then the Casimir operator in the tensor product can be identified with the hypergeometric differential operator, and this gives Jacobi functions as Clebsch-Gordan coefficients. As a result we obtain a product formula for Laguerre polynomials, which involves Jacobi functions, Laguerre functions and continuous dual Hahn polynomials.

*Notations.* If $`d\mu (x)`$ is a positive measure, we use the notation $`d\mu ^{\frac{1}{2}}(x)`$ for the positive measure with the property

$$d(\mu ^{\frac{1}{2}}\times \mu ^{\frac{1}{2}})(x,x)=d\mu (x).$$

The hypergeometric series is defined by

$${}_{p}{}^{}F_{q}^{}(.\genfrac{}{}{0.0pt}{}{a_1,\mathrm{},a_p}{b_1,\mathrm{},b_q}.;z)=\underset{n=0}{\overset{\mathrm{}}{}}\frac{(a_1)_n\mathrm{}(a_p)_n}{(b_1)_n\mathrm{}(b_q)_n}\frac{z^n}{n!},$$

where $`(a)_n`$ denotes the Pochhammer symbol, defined by

$$(a)_n=\frac{\mathrm{\Gamma }(a+n)}{\mathrm{\Gamma }(a)}=a(a+1)(a+2)\mathrm{}(a+n1),n_0.$$

For the confluent hypergeometric function we use the notation

$${}_{1}{}^{}F_{1}^{}(a;b;z)=_1F_1(.\genfrac{}{}{0.0pt}{}{a}{b}.;z),$$

and the second solution of the confluent hypergeometric differential equation is defined by

$$U(a;b;z)=\frac{\mathrm{\Gamma }(1b)}{\mathrm{\Gamma }(ab+1)}{}_{1}{}^{}F_{1}^{}(a;b;z)+\frac{\mathrm{\Gamma }(b1)}{\mathrm{\Gamma }(a)}z^{1b}{}_{1}{}^{}F_{1}^{}(ab+1;2b;z),$$
(1.1)
see \[16, (1.3.1)\]. This is a many valued functions of $`z`$, and we take as its principal branch that which lies in the complex plane cut along the negative real axis $`(\mathrm{},0]`$.

## 2. Laguerre functions

In this section we determine the spectral measure of a certain doubly infinite Jacobi operator. This operator is obtained from the action of the self-adjoint element $`X`$ of the Lie algebra $`𝔰𝔲(1,1)`$ in the principal unitary series representation, see §3.3. The eigenfunctions which are needed to describe the spectral measure, are called Laguerre functions. See  or  for doubly infinite Jacobi operators. The calculation of the eigenfunctions and the Wronskian is obtained from , but we repeat the calculations here briefly.

The doubly infinite Jacobi operator $`L:\mathrm{}^2()\mathrm{}^2()`$ is defined by

$$Le_k=a_ke_{k+1}+b_ke_k+a_{k1}e_{k1},$$
(2.1)
where $`\{e_k\}_k`$ is the standard orthonormal basis of $`\mathrm{}^2()`$ and

$$\begin{array}{cc}\hfill a_k=a_k(\rho ,\epsilon )& =|(k+\epsilon +\frac{1}{2}+i\rho )|,\hfill \\ \hfill b_k=b_k(\rho ,\epsilon )& =2(k+\epsilon ),\hfill \end{array}$$

where $`\rho 0`$, $`\epsilon [0,1)`$ and $`(\rho ,\epsilon )(0,\frac{1}{2})`$.

###### Remark 2.1.

There exists a symmetry for the parameters of $`L`$. Let us denote $`L=L(\rho ,\epsilon )`$. The unitary operator $`U:e_k(1)^ke_k`$ intertwines $`L(\rho ,\epsilon )`$ with $`L(\rho ,\epsilon )`$. So if $`f(z;\epsilon ,\rho ,k)`$ is a solution to the eigenvalue equation $`Lf=zf`$, then $`(1)^kf(z;\epsilon ,\rho ,k)`$ is another solution to the same eigenvalue equation.

Observe that $`L`$ is an unbounded, symmetric operator. The domain $`𝒟`$ of $`L`$ is the dense subspace of finite linear combinations of the basis vectors $`e_k`$. We define for a function $`f=_{k=\mathrm{}}^{\mathrm{}}f_ke_k\mathrm{}^2()`$

$$L^{}f=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}(a_kf_{k+1}+b_kf_k+a_{k1}f_{k1})e_k.$$

on its domain

$$𝒟^{}=\left\{f\mathrm{}^2()\right|L^{}f\mathrm{}^2()\},$$

then $`(L^{},𝒟^{})`$ is the adjoint of $`(L,𝒟)`$. Note that $`L^{}|_𝒟=L`$.

Solutions to $`Lv=zv`$ can be given in terms of confluent hypergeometric functions (see ).

###### Proposition 2.2.

The following functions are solutions to $`Lv=zv`$:

$$\begin{array}{cc}\hfill s_k(z;\rho ,\epsilon )& =(1)^k\frac{|\mathrm{\Gamma }(k+\epsilon +\frac{1}{2}+i\rho )|}{\mathrm{\Gamma }(k+\epsilon +\frac{1}{2}i\rho )}{}_{1}{}^{}F_{1}^{}(k+\epsilon +\frac{1}{2}+i\rho ;1+2i\rho ;z),\hfill \\ \hfill t_k(z;\rho ,\epsilon )& =\frac{|\mathrm{\Gamma }(\frac{1}{2}k\epsilon i\rho )|}{\mathrm{\Gamma }(\frac{1}{2}k\epsilon +i\rho )}{}_{1}{}^{}F_{1}^{}(\frac{1}{2}k\epsilon i\rho ;12i\rho ;z),\hfill \\ \hfill u_k(z;\rho ,\epsilon )& =(1)^k|\mathrm{\Gamma }(k+\epsilon +\frac{1}{2}+i\rho )|U(k+\epsilon +\frac{1}{2}+i\rho ;1+2i\rho ;z),z(\mathrm{},0]\hfill \\ \hfill v_k(z;\rho ,\epsilon )& =|\mathrm{\Gamma }(\frac{1}{2}k\epsilon i\rho )|U(\frac{1}{2}k\epsilon i\rho ;12i\rho ;z),z[0,\mathrm{}).\hfill \end{array}$$

###### Proof.

The first solution $`s_k`$ follows from \[16, (2.2.1)\]

$$(ba){}_{1}{}^{}F_{1}^{}(a1;b;z)+(2ab+z){}_{1}{}^{}F_{1}^{}(a;b;z)a{}_{1}{}^{}F_{1}^{}(a+1;b;z)=0.$$

The second solution $`t_k`$ follows from the first using the symmetry relation for the parameters, cf. Remark 2.1. In the same way we find from \[16, (2.2.8)\]

$$U(a1;b;z)(2ab+z)U(a;b;z)+a(ab+1)U(a+1;b;z)=0,$$

that $`u_k`$ and $`v_k`$ are solutions to $`Lv=zv`$. ∎

The solution space to $`Lv=zv`$ is two-dimensional, since for a fixed $`n`$, $`v`$ is completely determined by the initial values $`v_{n1}`$ and $`v_n`$. So the eigenfunctions given in Proposition 2.2 can be expanded in terms of each other.

###### Proposition 2.3.

We have the connection formulas

$$\begin{array}{cc}\hfill u_k(z)=& A(z)s_k(z)+B(z)t_k(z),z(\mathrm{},0]\hfill \\ \hfill v_k(z)=& C(z)s_k(z)+D(z)t_k(z),z[0,\mathrm{}),\hfill \end{array}$$

where

$$\begin{array}{cc}\hfill A(z)=& \mathrm{\Gamma }(2i\rho ),\hfill \\ \hfill B(z)=& z^{2i\rho }e^z\mathrm{\Gamma }(2i\rho )\frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )}{|\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )|},\hfill \\ \hfill C(z)=& (z)^{2i\rho }e^z\mathrm{\Gamma }(2i\rho )\frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )}{|\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )|},\hfill \\ \hfill D(z)=& \mathrm{\Gamma }(2i\rho ).\hfill \end{array}$$

Or equivalently, for $`z`$,

$$\begin{array}{cc}\hfill s_k(z)& =E(z)u_k(z)+F(z)v_k(z),\hfill \\ \hfill t_k(z)& =G(z)u_k(z)+H(z)v_k(z),\hfill \end{array}$$

where

$$\begin{array}{cc}\hfill E(z)& =\frac{1}{\pi }\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )\mathrm{\Gamma }(1+2i\rho )e^{i\pi \xi (\epsilon +\frac{1}{2}+i\rho )},\hfill \\ \hfill F(z)& =\frac{1}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\mathrm{\Gamma }(1+2i\rho )e^zz^{2i\rho }e^{i\pi \xi (\epsilon +\frac{1}{2}+i\rho )},\hfill \\ \hfill G(z)& =\frac{1}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\mathrm{\Gamma }(12i\rho )e^z(z)^{2i\rho }e^{i\pi \xi (\epsilon +\frac{1}{2}+i\rho )},\hfill \\ \hfill H(z)& =\frac{1}{\pi }\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )\mathrm{\Gamma }(12i\rho )e^{i\pi \xi (\epsilon +\frac{1}{2}+i\rho )},\hfill \end{array}$$

where $`\xi =\mathrm{sgn}\mathrm{}(z)`$.

###### Proof.

The first connection formula follows from (1.1), the reflection formula for the $`\mathrm{\Gamma }`$-function, and Kummer’s transformation: $`{}_{1}{}^{}F_{1}^{}(a;b;z)=e^z{}_{1}{}^{}F_{1}^{}(ba;b;z)`$. The second connection formula can be derived from the first using the symmetry for the parameters, see Remark 2.1.

The other two connection formulas follow from \[16, (1.9.1),(1.4.10)\] or they can be derived from the first two. ∎

###### Definition 2.4.

For two functions $`f(z)=_{k=\mathrm{}}^{\mathrm{}}f_k(z)e_k`$ and $`g(z)=_{k=\mathrm{}}^{\mathrm{}}g_k(z)e_k`$, the Wronskian is defined by

$$[f(z),g(z)]_k=a_k(f_k(z)g_{k+1}(z)f_{k+1}(z)g_k(z)).$$

If $`f(z)`$ and $`g(z)`$ are solutions to the eigenvalue equation $`Lv=zv`$, the Wronskian $`[f(z),g(z)]_k`$ is is independent of $`k`$, so the Wronskian can be found by taking the limit $`k\pm \mathrm{}`$. Moreover, $`f(z)`$ and $`g(z)`$ are linearly independent solutions if and only if $`[f(z),g(z)]0`$.

###### Lemma 2.5.

For $`0<|\mathrm{arg}(z)|<\pi `$ and $`k\mathrm{}`$

$$\begin{array}{cc}\hfill u_k(z)& =(1)^k\sqrt{\pi }e^{\frac{1}{2}z\sqrt{4(k+\epsilon )z}}z^{\frac{1}{4}i\rho }k^{\frac{1}{4}}\left(1+𝒪(k^{\frac{1}{2}})\right),\hfill \\ \hfill v_k(z)& =\sqrt{\pi }e^{\frac{1}{2}z\sqrt{4(k\epsilon )z}}(z)^{\frac{1}{4}+i\rho }k^{\frac{1}{4}}\left(1+𝒪(k^{\frac{1}{2}})\right),\hfill \\ \hfill s_k(z)& =\frac{(1)^k}{2\sqrt{\pi }}e^{\frac{1}{2}z+\sqrt{4(k+\epsilon )z}}z^{\frac{1}{4}i\rho }\mathrm{\Gamma }(1+2i\rho )k^{\frac{1}{4}}\left(1+𝒪(k^{\frac{1}{2}})\right),\hfill \\ \hfill t_k(z)& =\frac{1}{2\sqrt{\pi }}e^{\frac{1}{2}z+\sqrt{4(k\epsilon )z}}(z)^{\frac{1}{4}+i\rho }\mathrm{\Gamma }(12i\rho )k^{\frac{1}{4}}\left(1+𝒪(k^{\frac{1}{2}})\right).\hfill \end{array}$$

###### Proof.

This follows from the asymptotic behaviour for $`|y|\mathrm{}`$ of the modified Bessel functions

$$I_\nu (y)=\frac{e^y}{\sqrt{2\pi y}}\left(1+𝒪\left(\frac{1}{|y|}\right)\right),K_\nu (y)=\sqrt{\frac{\pi }{2y}}e^y\left(1+𝒪\left(\frac{1}{|y|}\right)\right),|\mathrm{arg}y|<\frac{\pi }{2},$$

and the asymptotic expansions for the confluent hypergeometric functions in terms of modified Bessel functions \[16, (4.6.42),(4.6.43)\]. ∎

For $`z`$ we introduce the spaces

$$\begin{array}{cc}\hfill S_z^+& =\left\{f(z)=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}f_k(z)e_k\right|L^{}f(z)=zf(z)\text{ and }\underset{k=0}{\overset{\mathrm{}}{}}|f_k(z)|^2<\mathrm{}\},\hfill \\ \hfill S_z^{}& =\left\{f(z)=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}f_k(z)e_k\right|L^{}f(z)=zf(z)\text{ and }\underset{k=\mathrm{}}{\overset{1}{}}|f_k(z)|^2<\mathrm{}\}.\hfill \end{array}$$

Then the deficiency space for $`L`$ is $`S_z^+S_z^{}`$. Note that $`\mathrm{dim}S_z^\pm 2`$, and in case $`\mathrm{dim}S_z^\pm =2`$, we have $`S_z^+=S_z^{}`$, since the solution space to $`Lf=zf`$ is two dimensional.

Next we put $`\varphi _z=z^{i\rho }u(z)`$, $`z(\mathrm{},0]`$, and $`\mathrm{\Phi }_z=(z)^{i\rho }v(z)`$, $`z[0,\mathrm{})`$. From the transformation $`U(a;b;z)=z^{1b}U(ab+1;2b;z)`$ it follows that

$$\begin{array}{cc}\hfill u_l(\overline{z})& =\overline{z}^{2i\rho }\overline{u_l(z)},z(\mathrm{},0],\hfill \\ \hfill v_k(\overline{z})& =(\overline{z})^{2i\rho }\overline{v_k(z)},z[0,\mathrm{}).\hfill \end{array}$$
(2.2)
So we have $`\overline{(\varphi _z)_k}=(\varphi _{\overline{z}})_k`$ and $`\overline{(\mathrm{\Phi }_z)_k}=(\mathrm{\Phi }_{\overline{z}})_k`$, and in particular $`(\varphi _x)_k`$ for $`x>0`$ and $`(\mathrm{\Phi }_x)_k`$ for $`x<0`$. Note that $`(\varphi _x)_k`$ and $`(\mathrm{\Phi }_x)_k`$ are even in $`\rho `$.

We calculate the Wronskian $`[\varphi _z,\mathrm{\Phi }_z]`$. From Lemma 2.5 and $`a_k=k+𝒪(1)`$, for $`k\mathrm{}`$, we find for $`z(\mathrm{},0]`$

$$[s(z),u(z)]=\underset{k\mathrm{}}{lim}\frac{1}{2}e^zz^{\frac{1}{2}2i\rho }\mathrm{\Gamma }(1+2i\rho )k^{\frac{1}{2}}\left(e^{\sqrt{4(k+\epsilon +1)z}\sqrt{4(k+\epsilon )z}}e^{\sqrt{4(k+\epsilon )z}\sqrt{4(k+\epsilon +1)z}}\right).$$

And since

$$\left(e^{\sqrt{4(k+\epsilon +1)z}\sqrt{4(k+\epsilon )z}}e^{\sqrt{4(k+\epsilon )z}\sqrt{4(k+\epsilon +1)z}}\right)=2\sqrt{\frac{z}{k}}\left(1+𝒪(k^{\frac{1}{2}})\right),k\mathrm{},$$

we obtain

$$[s(z),u(z)]=e^zz^{2i\rho }\mathrm{\Gamma }(2i\rho +1),z(\mathrm{},0].$$

Then we find from the connection formulas of Proposition 2.3

$$[s(z),u(z)]=F(z)[v(z),u(z)],z,$$

and this gives

$$[\varphi _z,\mathrm{\Phi }_z]=z^{i\rho }(z)^{i\rho }[u(z),v(z)]=\frac{\pi e^{i\pi \xi (\epsilon +\frac{1}{2})}}{|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|},0<|\mathrm{arg}(z)|<\pi .$$
(2.3)
So we find that $`\varphi _z`$ and $`\mathrm{\Phi }_z`$ are linearly independent.

###### Proposition 2.6.

For $`0<|\mathrm{arg}(z)|<\pi `$, we have $`S_z^+=\mathrm{span}\left\{\varphi _z\right\}`$, and $`S_z^{}=\mathrm{span}\left\{\mathrm{\Phi }_z\right\}`$, and $`L`$ is essentially self-adjoint.

###### Proof.

From Lemma 2.5 we see that $`\varphi _z=z^{i\rho }u(z)S_z^+`$ and $`\mathrm{\Phi }_z=(z)^{i\rho }v(z)S_z^{}`$, for $`0<|\mathrm{arg}(z)|<\pi `$. Masson and Repka prove in \[14, Thm.2.1\] that the deficiency indices of $`L`$ are obtained by adding the deficiency indices of the two Jacobi operators $`J^\pm `$ obtained by restricting $`L`$ to $`\mathrm{}^2(_0)`$ (setting $`a_1=0`$) and to $`\mathrm{}^2()`$ (setting $`a_0=0`$). Since $`_{k=0}^{\mathrm{}}1/a_k`$ and $`_{k=\mathrm{}}^11/a_k`$ are divergent, \[3, Ch.VII, Thm.1.3\] proves that $`J^\pm `$ have deficiency indices $`(0,0)`$, and hence so has $`L`$. So $`\mathrm{dim}S_z^\pm =1`$, and the proposition follows. ∎

We use the Stieltjes-Perron inversion formula, see \[4, §XII.4\], to calculate the spectral measure;

$$E_{f,g}\left((a,b)\right)=\underset{\eta 0}{lim}\underset{\delta 0}{lim}\frac{1}{2\pi i}_{a+\eta }^{b\eta }G(x+i\delta )f,gG(xi\delta )f,gdx.$$

In this case the resolvent $`G(z)`$ can be calculated explicitly by

$$G(z)f,g=\frac{1}{[\varphi _z,\mathrm{\Phi }_z]}\underset{kl}{}(\mathrm{\Phi }_z)_k(\varphi _z)_l(f_l\overline{g}_k+f_k\overline{g}_l)(1\frac{1}{2}\delta _{lk}).$$
(2.4)
###### Proposition 2.7.

The spectral measure for the operator $`L`$ defined by (2.1), is described by the following integral, for $``$ a Borel set,

$$\begin{array}{cc}\hfill E()f,g=& \frac{1}{\pi ^2}_{(\mathrm{},0)}e^x|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|^2f,v(x)v(x),g𝑑x\hfill \\ \hfill +& \frac{1}{\pi ^2}_{(0,\mathrm{})}e^x|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|^2f,u(x)u(x),g𝑑x,\hfill \end{array}$$

where $`f,g\mathrm{}^2()`$ and with the notation of Proposition 2.2

$$u(x)=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}u_k(x)e_k,v(x)=\underset{k=\mathrm{}}{\overset{\mathrm{}}{}}v_k(x)e_k.$$

Moreover, $`0`$ is not contained in the point spectrum of $`L`$.

###### Proof.

We define

$$\mathrm{\Delta }(x)=\underset{\delta 0}{lim}\frac{(\mathrm{\Phi }_{x+i\delta })_k(\varphi _{x+i\delta })_l}{[\varphi _{x+i\delta },\mathrm{\Phi }_{x+i\delta }]}\frac{(\mathrm{\Phi }_{xi\delta })_k(\varphi _{xi\delta })_l}{[\varphi _{xi\delta },\mathrm{\Phi }_{xi\delta }]},$$
(2.5)
then we have, using (2.3) and $`\xi =\mathrm{sgn}\mathrm{}(z)`$,

$$\mathrm{\Delta }(x)=\underset{\delta 0}{lim}\frac{1}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\left(e^{i\pi (\epsilon +\frac{1}{2})}(\mathrm{\Phi }_{x+i\delta })_k(\varphi _{x+i\delta })_le^{i\pi (\epsilon +\frac{1}{2})}(\mathrm{\Phi }_{xi\delta })_k(\varphi _{xi\delta })_l\right).$$

For $`x<0`$ we have $`lim_{\delta 0}(\mathrm{\Phi }_{x+i\delta })_k=lim_{\delta 0}(\mathrm{\Phi }_{xi\delta })_k=(\mathrm{\Phi }_x)_k`$, and from the connection formulas we find

$$\begin{array}{cc}\hfill \underset{\delta 0}{lim}& e^{i\pi (\epsilon +\frac{1}{2})}(\varphi _{x+i\delta })_le^{i\pi (\epsilon +\frac{1}{2})}(\varphi _{xi\delta })_l\hfill \\ \hfill =& \underset{\delta 0}{lim}\left(e^{i\pi (\epsilon +\frac{1}{2})}(x+i\delta )^{i\rho }A(x+i\delta )s_l(x+i\delta )e^{i\pi (\epsilon +\frac{1}{2})}(xi\delta )^{i\rho }A(xi\delta )s_l(xi\delta )\right)\hfill \\ & +\underset{\delta 0}{lim}\left(e^{i\pi (\epsilon +\frac{1}{2})}(x+i\delta )^{i\rho }B(x+i\delta )t_l(x+i\delta )e^{i\pi (\epsilon +\frac{1}{2})}(xi\delta )^{i\rho }B(xi\delta )t_l(xi\delta )\right)\hfill \\ \hfill =& \mathrm{\hspace{0.17em}2}i\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )(x)^{i\rho }\mathrm{\Gamma }(2i\rho )s_l(x)+2ie^x(x)^{i\rho }\mathrm{\Gamma }(2i\rho )|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|t_l(x)\hfill \\ \hfill =& \mathrm{\hspace{0.17em}2}ie^x(x)^{i\rho }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|v_l(x).\hfill \end{array}$$

Here we used

$$\underset{\delta 0}{lim}(y\pm i\delta )^a=e^{\pm i\pi a}y^a,y>0.$$

For $`x>0`$ we use the symmetry for the parameters, cf. Remark 2.1. So we find

$$\mathrm{\Delta }(x)=\{\begin{array}{cc}\frac{2i}{\pi }e^x(x)^{2i\rho }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|^2v_k(x)v_l(x),\hfill & x<0,\hfill \\ & \\ \frac{2i}{\pi }e^xx^{2i\rho }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|^2u_k(x)u_l(x),\hfill & x>0.\hfill \end{array}$$
(2.6)
Both expressions are clearly symmetric in $`k`$ and $`l`$, so the sum in (2.4) can be antisymmetrized using (2.2). Now, if $`0`$ is not contained in the point spectrum of $`L`$, the result follows from the Stieltjes-Perron inversion formula and (2.2).

To show that $`0`$ is not an element of the point spectrum of $`L`$, we show that $`\mathrm{ker}L=\{0\}`$. First we calculate the Wronskian $`[s(0),t(0)]`$, using Definition 2.4 with $`k=0`$. A straightforward calculation gives

$$[s(0),t(0)]=2i\rho \frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )}{|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|},$$

hence $`s(0)`$ and $`t(0)`$ are linearly independent. So if $`f\mathrm{ker}L`$, $`f0`$, then $`f`$ is a linear combination of $`s(0)`$ and $`t(0)`$. But $`s(0),t(0)\mathrm{}^2()`$, since $`|s_k(0)|=1`$ and $`|t_k(0)|=1`$, and therefore $`\mathrm{ker}L=\{0\}`$. ∎

###### Remark 2.8.

The result of Proposition 2.7 remains valid if $`i\rho `$ is replaced by $`\lambda +\frac{1}{2}`$ where $`\lambda (\frac{1}{2},\epsilon )`$ and $`\epsilon [0,\frac{1}{2})`$, or $`\lambda (\frac{1}{2},\epsilon 1)`$ and $`\epsilon (\frac{1}{2},1)`$. In this case operator $`L`$ is obtained from the action of the self-adjoint element $`X`$ in the complementary series representation of $`𝔰𝔲(1,1)`$, see §3.3.

Let us define the Laguerre functions $`\psi _n(x;\rho ,\epsilon )`$, $`n`$, by

$$\psi _n(x;\rho ,\epsilon )=\{\begin{array}{cc}v_n(x;\rho ,\epsilon ),\hfill & x<0,\hfill \\ u_n(x;\rho ,\epsilon ),\hfill & x>0,\hfill \end{array}$$

and we define the weight function $`w(x;\rho ,\epsilon )`$ by

$$w(x;\rho ,\epsilon )=\frac{1}{\pi ^2}|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|^2e^{|x|}.$$

From Proposition 2.7 we find the following.

###### Theorem 2.9.

For $`\rho 0`$, $`\epsilon [0,1)`$ and $`(\rho ,\epsilon )(0,\frac{1}{2})`$, the Laguerre functions $`\psi _n(x;\rho ,\epsilon )`$ form an orthonormal basis of $`L^2(,w(x;\rho ,\epsilon )dx)`$.

###### Proof.

The orthonormality of the Laguerre functions follows from Proposition 2.7 by replacing $`f`$ and $`g`$ by standard orthonormal basis vectors $`e_n`$ and $`e_m`$, $`n,m`$, and using $`=`$. Completeness of the Laguerre functions follows from the uniqueness of the spectral measure. ∎

We also want to define the Laguerre functions for $`x=0`$. In order to find the natural definition in $`x=0`$ we calculate $`\mathrm{\Delta }(0)`$, where $`\mathrm{\Delta }(x)`$ is defined by (2.5). Using the connection coefficients from Proposition 2.3 we find

$$\begin{array}{cc}\hfill \mathrm{\Delta }& (0)=\underset{\delta 0}{lim}\frac{1}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\left(e^{i\pi (\epsilon +\frac{1}{2})}(\mathrm{\Phi }_{i\delta })_k(\varphi _{i\delta })_le^{i\pi (\epsilon +\frac{1}{2})}(\mathrm{\Phi }_{i\delta })_k(\varphi _{i\delta })_l\right)\hfill \\ & =\underset{\delta 0}{lim}\frac{1}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|(e^{i\pi (\epsilon +\frac{1}{2}+i\rho )}[C(i\delta )s_k(i\delta )+D(i\delta )t_k(i\delta )][A(i\delta )s_l(i\delta )+B(i\delta )t_l(i\delta )]\hfill \\ & e^{i\pi (\epsilon +\frac{1}{2}+i\rho )}[C(i\delta )s_k(i\delta )+D(i\delta )t_k(i\delta )][A(i\delta )s_l(i\delta )+B(i\delta )t_l(i\delta )]).\hfill \end{array}$$

To compute this limit, we use

$$\begin{array}{cc}\hfill \underset{\delta 0}{lim}s_k(i\delta )& =\underset{\delta 0}{lim}s_k(i\delta )=s_k(0),\hfill \\ \hfill \underset{\delta 0}{lim}t_k(i\delta )& =\underset{\delta 0}{lim}t_k(i\delta )=t_k(0),\hfill \\ \hfill \underset{\delta 0}{lim}A(i\delta )D(i\delta )& =\underset{\delta 0}{lim}A(i\delta )D(i\delta )=\left|\mathrm{\Gamma }(2i\rho )\right|^2,\hfill \\ \hfill \underset{\delta 0}{lim}B(i\delta )C(i\delta )& =e^{i\pi \mathrm{\hspace{0.17em}2}i\rho }\left|\mathrm{\Gamma }(2i\rho )\right|^2\frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )}{\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )},\hfill \\ \hfill \underset{\delta 0}{lim}B(i\delta )C(i\delta )& =e^{i\pi \mathrm{\hspace{0.17em}2}i\rho }\left|\mathrm{\Gamma }(2i\rho )\right|^2\frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )}{\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )},\hfill \end{array}$$

then we find

$$\mathrm{\Delta }(0)=\frac{2i}{\pi }\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|\left|\mathrm{\Gamma }(2i\rho )\right|^2\left(t_k(0)s_l(0)+s_k(0)t_l(0)\right).$$

From Euler’s reflection formula for the $`\mathrm{\Gamma }`$-function we obtain

$$t_k(0)=\frac{\mathrm{sin}\pi (\epsilon +\frac{1}{2}i\rho )}{|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )|}\overline{s_k(0)},$$

and this gives

$$\begin{array}{cc}\hfill \mathrm{\Delta }(0)& =\frac{2i}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )\mathrm{\Gamma }(2i\rho )|^2\left(t_k(0)\overline{t_l(0)}+\overline{t_k(0)}t_l(0)\right)\hfill \\ & =\frac{2i}{\pi }|\mathrm{sin}\pi (\epsilon +\frac{1}{2}+i\rho )\mathrm{\Gamma }(2i\rho )|^2\left(\begin{array}{c}\overline{t_k(0)}\\ t_k(0)\end{array}\right)^{}\left(\begin{array}{c}\overline{t_l(0)}\\ t_l(0)\end{array}\right).\hfill \end{array}$$

Comparing this result with (2.6), we see that for $`x=0`$ the Laguerre function can be defined by

$$\psi _n(0;\rho ,\epsilon )=|\mathrm{\Gamma }(2i\rho )|\left(\begin{array}{c}\overline{t_k(0)}\\ t_k(0)\end{array}\right).$$

## 3. Clebsch-Gordan coefficients for parabolic basis vectors of $`𝔰𝔲(1,1)`$

### 3.1. Orthogonal polynomials and functions

The Wilson polynomials, see Wilson  or \[1, §3.8\], are polynomials on top of the Askey-scheme of hypergeometric polynomials, see Koekoek and Swarttouw . The continuous dual Hahn polynomials are a three-parameter subclass of the Wilson polynomials, and are defined by

$$s_n(y;a,b,c)=(a+b)_n(a+c)_n{}_{3}{}^{}F_{2}^{}(.\genfrac{}{}{0.0pt}{}{n,a+ix,aix}{a+b,a+c}.;1),x^2=y.$$
(3.1)
For real parameters $`a`$, $`b`$, $`c`$, with $`a+b`$, $`a+c`$, $`b+c`$ positive, the continuous dual Hahn polynomials are orthogonal with respect to a positive measure, supported on a subset of $``$. The orthonormal continuous dual Hahn polynomials are defined by

$$S_n(y;a,b,c)=\frac{(1)^ns_n(y;a,b,c)}{\sqrt{n!(a+b)_n(a+c)_n(b+c)_n}}$$

By Kummer’s transformation, see e.g. \[1, Cor. 3.3.5\], the polynomials $`s_n`$ and $`S_n`$ are symmetric in $`a`$, $`b`$ and $`c`$. Without loss of generality we assume that $`a`$ is the smallest of the real parameters $`a`$, $`b`$ and $`c`$. Let $`d\mu (;a,b,c)`$ be the measure defined by

$`{\displaystyle _{}}f(y)d`$ $`\mu (y;a,b,c)={\displaystyle \frac{1}{2\pi }}{\displaystyle _0^{\mathrm{}}}\left|{\displaystyle \frac{\mathrm{\Gamma }(a+ix)\mathrm{\Gamma }(b+ix)\mathrm{\Gamma }(c+ix)}{\mathrm{\Gamma }(2ix)}}\right|^2{\displaystyle \frac{f(x^2)}{\mathrm{\Gamma }(a+b)\mathrm{\Gamma }(a+c)\mathrm{\Gamma }(b+c)}}𝑑x`$
$`+`$ $`{\displaystyle \frac{\mathrm{\Gamma }(ba)\mathrm{\Gamma }(ca)}{\mathrm{\Gamma }(2a)\mathrm{\Gamma }(b+c)}}{\displaystyle \underset{k=0}{\overset{K}{}}}(1)^k{\displaystyle \frac{(2a)_k(a+1)_k(a+b)_k(a+c)_k}{(a)_k(ab+1)_k(ac+1)_kk!}}f((a+k)^2),`$
where $`K`$ is the largest non-negative integer such that $`a+K<0`$. In particular, the measure $`d\mu (;a,b,c)`$ is absolutely continuous if $`a0`$. The measure is positive under the conditions $`a+b>0`$, $`a+c>0`$ and $`b+c>0`$. Then the polynomials $`S_n(y;a,b,c)`$ are orthonormal with respect to the measure $`d\mu (y;a,b,c)`$.

The Laguerre polynomials are defined by

$$L_n^{(\alpha )}(x)=\frac{(\alpha +1)_n}{n!}{}_{1}{}^{}F_{1}^{}(n;\alpha +1;x).$$
(3.2)
The orthonormal Laguerre polynomials

$$l_n^{(\alpha )}(x)=\sqrt{\frac{n!}{(\alpha +1)_n}}L_n^{(\alpha )}(x).$$

are orthonormal on $`[0,\mathrm{})`$ with respect to the weight function

$$w^{(\alpha )}(x)=\frac{x^\alpha e^x}{\mathrm{\Gamma }(\alpha +1)}.$$

They satisfy the three-term recurrence relation

$$xl_n^{(\alpha )}(x)=\sqrt{(n+1)(\alpha +n+1)}l_{n+1}^{(\alpha )}(x)+(2n+\alpha +1)l_n^{(\alpha )}(x)\sqrt{n(n+\alpha )}l_{n1}^{(\alpha )}(x),$$

and the differential equation

$$xy^{\prime \prime }(x)+(\alpha +1x)y^{}(x)+ny(x)=0,y(x)=l_n^{(\alpha )}(x).$$

The Jacobi functions, see , are defined by

$$\phi _\lambda ^{(\alpha ,\beta )}(x)=_2F_1(.\genfrac{}{}{0.0pt}{}{\frac{1}{2}(\alpha +\beta +1i\lambda ),\frac{1}{2}(\alpha +\beta +1+i\lambda )}{\alpha +1}.;x).$$
(3.3)
Here we use the unique analytic continuation to $`[1,\mathrm{})`$ of the hypergeometric function. The Jacobi functions are eigenfunctions of the hypergeometric differential operator

$$x(1+x)\frac{d^2}{dx^2}[\alpha +1+(\alpha +\beta +2)x]\frac{d}{dx}$$

for eigenvalue $`\frac{1}{4}[(\alpha +\beta +1)^2+\lambda ^2]`$. Spectral analysis of the hypergeometric differential operator leads to a unitary integral transform called the Jacobi-function transform. The Jacobi-function transform is given by

$$\{\begin{array}{cc}(f)(\lambda )=_0^{\mathrm{}}f(x)\phi _\lambda ^{(\alpha ,\beta )}(x)\mathrm{\Delta }_{\alpha ,\beta }(x)𝑑x\hfill & \\ & \\ f(x)=\frac{1}{2\pi }(f)(\lambda )\phi _\lambda ^{(\alpha ,\beta )}(x)𝑑\nu (\lambda )\hfill & \end{array}$$
(3.4)
where $`\alpha >1`$, $`\beta `$, $`\mathrm{\Delta }_{\alpha ,\beta }(x)=2^{2\alpha +2\beta +1}x^\alpha (1+x)^\beta `$, and $`d\nu (\lambda )`$ is the measure given by

$$\begin{array}{cc}\hfill \frac{1}{2\pi }g(\lambda )𝑑\nu (\lambda )& =\frac{1}{2\pi }_0^{\mathrm{}}g(\lambda )|c_{\alpha ,\beta }(\lambda )|^2𝑑\lambda i\underset{\lambda 𝒟}{}g(\lambda )\underset{\mu =\lambda }{\mathrm{Res}}\left(c_{\alpha ,\beta }(\mu )c_{\alpha ,\beta }(\mu )\right)^1,\hfill \\ \hfill c_{\alpha ,\beta }(\lambda )& =\frac{2^{\alpha +\beta +1i\lambda }\mathrm{\Gamma }(\alpha +1)\mathrm{\Gamma }(i\lambda )}{\mathrm{\Gamma }\left(\frac{1}{2}(\alpha +\beta +1+i\lambda )\right)\mathrm{\Gamma }\left(\frac{1}{2}(\alpha \beta +1+i\lambda )\right)},\hfill \\ \hfill 𝒟& =\left\{i(|\beta |\alpha 12j)|j_0,|\beta |\alpha 12j>0\right\}.\hfill \end{array}$$

Observe that the measure $`d\nu (\lambda )`$ is absolutely continuous if $`|\beta |\alpha +1`$.

### 3.2. The Lie algebra $`𝖘𝖚\mathbf{(}\mathrm{𝟏}\mathbf{,}\mathrm{𝟏}\mathbf{)}`$

The Lie algebra $`𝔰𝔲(1,1)`$ is a three dimensional Lie algebra, generated by $`H`$, $`B`$ and $`C`$ satisfying the commutation relations

$$[H,B]=2B,[H,C]=2C,[B,C]=H.$$
(3.5)
There is a $``$-structure by $`H^{}=H`$ and $`B^{}=C`$. The Casimir operator $`\mathrm{\Omega }`$ is a central element of $`𝒰\left(𝔰𝔲(1,1)\right)`$, and $`\mathrm{\Omega }`$ is given by

$$\mathrm{\Omega }=\frac{1}{4}(H^2+2H+4CB).$$
(3.6)
There are four classes of irreducible unitary representations of $`𝔰𝔲(1,1)`$, see \[17, §6.4\]:

The positive discrete series representations $`\pi _k^+`$ are representations labelled by $`k>0`$. The representation space is $`\mathrm{}^2(_0)`$ with orthonormal basis $`\{e_n\}_{n_0}`$. The action is given by

$$\begin{array}{cc}\hfill \pi _k^+(H)e_n=& 2(k+n)e_n,\hfill \\ \hfill \pi _k^+(B)e_n=& \sqrt{(n+1)(2k+n)}e_{n+1},\hfill \\ \hfill \pi _k^+(C)e_n=& \sqrt{n(2k+n1)}e_{n1},\hfill \\ \hfill \pi _k^+(\mathrm{\Omega })e_n=& k(1k)e_n.\hfill \end{array}$$
(3.7)
The negative discrete series representations $`\pi _k^{}`$ are labelled by $`k>0`$. The representation space is $`\mathrm{}^2(_0)`$ with orthonormal basis $`\{e_n\}_{n_0}`$. The action is given by

$$\begin{array}{cc}\hfill \pi _k^{}(H)e_n=& 2(k+n)e_n,\hfill \\ \hfill \pi _k^{}(B)e_n=& \sqrt{n(2k+n1)}e_{n1},\hfill \\ \hfill \pi _k^{}(C)e_n=& \sqrt{(n+1)(2k+n)}e_{n+1},\hfill \\ \hfill \pi _k^{}(\mathrm{\Omega })e_n=& k(1k)e_n.\hfill \end{array}$$
(3.8)
The principal series representations $`\pi ^{\rho ,\epsilon }`$ are labelled by $`\epsilon [0,1)`$ and $`\rho 0`$, where $`(\rho ,\epsilon )(0,\frac{1}{2})`$. The representation space is $`\mathrm{}^2()`$ with orthonormal basis $`\{e_n\}_n`$. The action is given by

$$\begin{array}{cc}\hfill \pi ^{\rho ,\epsilon }(H)e_n=& 2(\epsilon +n)e_n,\hfill \\ \hfill \pi ^{\rho ,\epsilon }(B)e_n=& |(n+\epsilon +\frac{1}{2}+i\rho )|e_{n+1},\hfill \\ \hfill \pi ^{\rho ,\epsilon }(C)e_n=& |(n+\epsilon \frac{1}{2}+i\rho )|e_{n1},\hfill \\ \hfill \pi ^{\rho ,\epsilon }(\mathrm{\Omega })e_n=& (\rho ^2+\frac{1}{4})e_n.\hfill \end{array}$$
(3.9)
For $`(\rho ,\epsilon )=(0,\frac{1}{2})`$ the representation $`\pi ^{0,\frac{1}{2}}`$ splits into a direct sum of a positive and a negative discrete series representation: $`\pi ^{0,\frac{1}{2}}=\pi _{\frac{1}{2}}^+\pi _{\frac{1}{2}}^{}`$. The representation space splits into two invariant subspaces: $`\{e_n|n<0\}\{e_n|n0\}`$.

The complementary series representations $`\pi ^{\lambda ,\epsilon }`$ are labelled by $`\epsilon `$ and $`\lambda `$, where $`\epsilon [0,\frac{1}{2})`$ and $`\lambda (\frac{1}{2},\epsilon )`$ or $`\epsilon (\frac{1}{2},1)`$ and $`\lambda (\frac{1}{2},\epsilon 1)`$. The representation space is $`\mathrm{}^2()`$ with orthonormal basis $`\{e_n\}_n`$. The action is given by

$$\begin{array}{cc}\hfill \pi ^{\lambda ,\epsilon }(H)e_n=& 2(\epsilon +n)e_n,\hfill \\ \hfill \pi ^{\lambda ,\epsilon }(B)e_n=& \sqrt{(n+\epsilon +1+\lambda )(n+\epsilon \lambda )}e_{n+1},\hfill \\ \hfill \pi ^{\lambda ,\epsilon }(C)e_n=& \sqrt{(n+\epsilon +\lambda )(n+\epsilon \lambda 1)}e_{n1},\hfill \\ \hfill \pi ^{\lambda ,\epsilon }(\mathrm{\Omega })e_n=& \lambda (1+\lambda )e_n.\hfill \end{array}$$
(3.10)
Note that formally for $`\lambda =\frac{1}{2}+i\rho `$ the actions in the principal series and in the complementary series are the same.

We remark that the operators (3.7)-(3.10) are unbounded, with domain the set of finite linear combinations of the basis vectors. The representations are $``$-representations in the sense of Schmüdgen \[15, Ch.8\].

The decomposition of the tensor product of a positive and a negative discrete series representation of $`𝔰𝔲(1,1)`$ is determined in \[7, Thm.2.2\], see also \[17, §8.7.7\] for the group $`SU(1,1)`$.

###### Theorem 3.1.

For $`k_1k_2`$ the decomposition of the tensor product of positive and negative discrete series representations of $`𝔰𝔲(1,1)`$ is

$`\pi _{k_1}^+\pi _{k_2}^{}`$ $`{\displaystyle _{}^{}{}_{0}{}^{\mathrm{}}}\pi ^{\rho ,\epsilon }d\rho ,`$ $`k_1k_2{\displaystyle \frac{1}{2}},k_1+k_2{\displaystyle \frac{1}{2}},`$
$`\pi _{k_1}^+\pi _{k_2}^{}`$ $`{\displaystyle _{}^{}{}_{0}{}^{\mathrm{}}}\pi ^{\rho ,\epsilon }d\rho \pi ^{\lambda ,\epsilon },`$ $`k_1+k_2<{\displaystyle \frac{1}{2}},`$
$`\pi _{k_1}^+\pi _{k_2}^{}`$ $`{\displaystyle _{}^{}{}_{0}{}^{\mathrm{}}}\pi ^{\rho ,\epsilon }d\rho {\displaystyle \underset{\begin{array}{c}j_0\\ k_2k_1\frac{1}{2}j>0\end{array}}{}}\pi _{k_2k_1j}^{},`$ $`k_1k_2<{\displaystyle \frac{1}{2}},`$
where $`\epsilon =k_1k_2+L`$, $`L`$ is the unique integer such that $`\epsilon [0,1)`$, and $`\lambda =k_1k_2`$. Further, under the identification above,

$$e_{n_1}e_{n_2}=(1)^{n_2}_{}S_n(y;n_1n_2)e_{n_1n_2L}𝑑\mu ^{\frac{1}{2}}(y;n_1n_2),$$
(3.11)
where $`n=\mathrm{min}\{n_1,n_2\}`$, $`S_n(y;p)`$ is an orthonormal continuous dual Hahn polynomial,

$$S_n(y;p)=\{\begin{array}{cc}S_n(y;k_1k_2+\frac{1}{2},k_1+k_2\frac{1}{2},k_2k_1p+\frac{1}{2}),\hfill & p0,\hfill \\ S_n(y;k_2k_1+\frac{1}{2},k_1+k_2\frac{1}{2},k_1k_2+p+\frac{1}{2}),\hfill & p0,\hfill \end{array}$$

and

$$d\mu (y;p)=\{\begin{array}{cc}d\mu (y;k_1k_2+\frac{1}{2},k_1+k_2\frac{1}{2},k_2k_1p+\frac{1}{2}),\hfill & p0,\hfill \\ d\mu (y;k_2k_1+\frac{1}{2},k_1+k_2\frac{1}{2},k_1k_2+p+\frac{1}{2}),\hfill & p0.\hfill \end{array}$$

The inversion of (3.11) can be given explicitly, e.g. for an element

$$fe_{rL}=_0^{\mathrm{}}f(x)e_{rL}𝑑xL^2(0,\mathrm{})\mathrm{}^2()_{}^{}{}_{0}{}^{\mathrm{}}\mathrm{}^2()dx$$

in the representation space of the direct integral representation, we have

$$fe_{rL}=\{\begin{array}{cc}\underset{p=0}{\overset{\mathrm{}}{}}(1)^{pr}\left[_{}S_p(y;r)f(y)𝑑\mu ^{\frac{1}{2}}(y;r)\right]e_pe_{pr},\hfill & r0,\hfill \\ \underset{p=0}{\overset{\mathrm{}}{}}(1)^p\left[_{}S_p(y;r)f(y)𝑑\mu ^{\frac{1}{2}}(y;r)\right]e_{p+r}e_p,\hfill & r0.\hfill \end{array}$$
(3.12)
For the discrete components in Theorem 3.1 we can replace $`f`$ by a Dirac delta function at the appropriate points of the discrete mass of $`d\mu (;r)`$. In the following subsections we assume that discrete terms do not occur in the tensor product decomposition. From the calculations it is clear how to extend the results to the general case.

### 3.3. Parabolic basisvectors

We consider the self-adjoint element

$$X=H+BC𝔰𝔲(1,1),$$

which is a parabolic element. We determine the spectral decomposition of $`X`$ in the various representations. We also give (generalized) eigenvectors of $`X`$. This is done in the same way as in , using (doubly infinite) Jacobi operators. First we consider $`X`$ in the discrete series. The action of $`X`$ can be identified with the three-term recurrence relation for the Laguerre polynomials.

###### Proposition 3.2.

The operators $`\mathrm{\Theta }^\pm `$ defined by

$$\begin{array}{cc}\hfill \mathrm{\Theta }^\pm :\mathrm{}^2(_0)& L^2([0,\mathrm{}),w^{(2k1)}(x)dx)\hfill \\ \hfill e_n& l_n^{(2k1)}(),\hfill \end{array}$$

are unitary and intertwine $`\pi _k^\pm (X)`$ with $`M_x`$.

Here $`M`$ denotes the multiplication operator: $`M_fg(x)=f(x)g(x)`$.

In terms of generalized eigenvectors, Proposition 3.2 states that

$$v^\pm (x)=\underset{n=0}{\overset{\mathrm{}}{}}l_n^{(2k1)}(x)e_n,x[0,\mathrm{}),$$

is a generalized eigenvector of $`\pi _k^\pm (X)`$ for eigenvalue $`x`$. These eigenvectors can be considered as parabolic basis vectors for $`𝔰𝔲(1,1)`$.

Next we consider $`X`$ in the principal unitary series. We find that $`\pi ^{\rho ,\epsilon }(X)`$ extends to a doubly infinite Jacobi operator which corresponds to the recurrence relation for the Laguerre functions. The spectral analysis of $`\pi ^{\rho ,\epsilon }(X)`$ is carried out in §2.

###### Proposition 3.3.

The operator $`\mathrm{\Theta }^{\rho ,\epsilon }`$ defined by

$$\begin{array}{cc}\hfill \mathrm{\Theta }^{\rho ,\epsilon }:\mathrm{}^2()& L^2(,w(x;\rho ,\epsilon )dx)\hfill \\ \hfill e_n& (1)^n\psi _n(;\rho ,\epsilon )\hfill \end{array}$$

is unitary and intertwines $`\pi ^{\rho ,\epsilon }(X)`$ with $`M_x`$.

So, for $`x`$,

$$v^{\rho ,\epsilon }(x)=\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}(1)^n\psi _n(x;\rho ,\epsilon )e_n,$$

is a generalized eigenvector of $`\pi ^{\rho ,\epsilon }(X)`$ for eigenvalue $`x`$. Note that $`v^{\rho ,\epsilon }(0)`$ is two dimensional, since $`\psi _n(0)`$ is given by a two dimensional vector.

Next we consider the action of $`X`$ in the tensor product. Recall that $`\mathrm{\Delta }(Y)=1Y+Y1`$ for $`Y𝔰𝔲(1,1)`$. Then we find from Proposition 3.2 the following.

###### Proposition 3.4.

The operator $`\mathrm{{\rm Y}}`$ defined by

$$\begin{array}{cc}\hfill \mathrm{{\rm Y}}:\mathrm{}^2(_0)\mathrm{}^2(_0)& L^2([0,\mathrm{})\times [0,\mathrm{}),w^{(2k_11)}(x_1)w^{(2k_21)}(x_2)dx_1dx_2)\hfill \\ \hfill e_{n_1}e_{n_2}& l_{n_1}^{(2k_11)}(x_1)l_{n_2}^{(2k_21)}(x_2),\hfill \end{array}$$

is unitary and intertwines $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(X)\right)`$ with $`M_{x_2x_1}`$.

So

$$v^+(x_1)v^{}(x_2)=\underset{n_1,n_2=0}{\overset{\mathrm{}}{}}l_{n_1}^{(2k_11)}(x_1)l_{n_2}^{(2k_21)}(x_2)e_{n_1}e_{n_2}$$

is a generalized eigenvector of $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(X)\right)`$ for eigenvalue $`x_2x_1`$.

### 3.4. Clebsch-Gordan coefficients

We want to determine the Clebsch-Gordan coefficients between the uncoupled eigenvectors $`v^+(x_1)v^{}(x_2)`$ and the coupled eigenvectors $`^{}v^{\rho ,\epsilon }(x_1x_2)𝑑\rho `$. This comes down to finding the function $`g`$, for which the operator $`\mathrm{{\rm Y}}_g`$ defined by

$$\begin{array}{cc}\hfill \mathrm{{\rm Y}}_g:L^2(0,\mathrm{})\mathrm{}^2()_{}^{}{}_{0}{}^{\mathrm{}}\mathrm{}^2()dx& _{}^{}{}_{0}{}^{\mathrm{}}L^2(,w(t;\rho ,\epsilon )dt)d\rho ,\hfill \\ \hfill fe_n& (1)^n_0^{\mathrm{}}f(\rho )g(\rho )\psi _n(t;\rho ,\epsilon )𝑑\rho ,\hfill \end{array}$$

is the same as $`\mathrm{{\rm Y}}`$. From Theorem 3.1 and (3.9) we know that the Clebsch-Gordan coefficient $`g`$ must be an eigenfunction of the Casimir operator $`\mathrm{\Omega }`$ in the tensor product for eigenvalue $`\rho ^2+\frac{1}{4}`$. So first we determine the actions of the generators $`H`$, $`B`$ and $`C`$ on parabolic basis vectors.

We start with a very simple lemma, which is based on the fact that $`𝔰𝔩(2,)`$ is semi-simple, so $`[𝔰𝔩(2,),𝔰𝔩(2,)]=𝔰𝔩(2,)`$.

###### Lemma 3.5.

$$B=\frac{1}{4}[H,X]+\frac{1}{2}X+\frac{1}{2}H,C=\frac{1}{4}[H,X]\frac{1}{2}X\frac{1}{2}H.$$

###### Proof.

From the definition of $`X`$ and the commutation relations (3.5) we find $`[H,X]=2B+2C`$. This proves the lemma. ∎

This lemma shows that to find the action of the generators $`H`$, $`B`$ and $`C`$, it is enough to find the action of $`H`$, since the action of $`X`$ is known.

###### Proposition 3.6.

In the positive discrete series, the generators $`H`$, $`B`$, $`C`$ have a realization as differential operators acting on polynomials:

$$\begin{array}{cc}\hfill \pi _k^+(H)& =2x\frac{d^2}{dx^2}2(2kx)\frac{d}{dx}+2k,\hfill \\ \hfill \pi _k^+(B)& =x\frac{d^2}{dx^2}2(kx)\frac{d}{dx}+(2kx),\hfill \\ \hfill \pi _k^+(C)& =x\frac{d^2}{dx^2}+2k\frac{d}{dx}.\hfill \end{array}$$

In the negative discrete series $`H`$, $`B`$, $`C`$ have a realization as differential operators on polynomials:

$$\begin{array}{cc}\hfill \pi _k^{}(H)& =2x\frac{d^2}{dx^2}+2(2kx)\frac{d}{dx}2k,\hfill \\ \hfill \pi _k^{}(B)& =x\frac{d^2}{dx^2}+2k\frac{d}{dx},\hfill \\ \hfill \pi _k^{}(C)& =x\frac{d^2}{dx^2}2(kx)\frac{d}{dx}+(2kx).\hfill \end{array}$$

###### Proof.

We show that $`\mathrm{\Theta }^+`$ intertwines the actions of $`H`$, $`B`$ and $`C`$ given by (3.7), with the differential operators given in the proposition.

From the differential equation for the Laguerre polynomials, we find for the action of $`H`$

$$\begin{array}{cc}\hfill \mathrm{\Theta }^+\pi _k^+(H)e_n& =(2n+2k)l_n^{(2k1)}(x)\hfill \\ & =2x\frac{d^2}{dx^2}l_n^{(2k1)}(x)2(2kx)\frac{d}{dx}l_n^{(2k1)}(x)+2kl_n^{(2k1)}(x)\hfill \\ & =\left(2x\frac{d^2}{dx^2}2(2kx)\frac{d}{dx}+2k\right)\mathrm{\Theta }^+e_n.\hfill \end{array}$$

So we have realized $`\pi _k^+(H)`$ as a differential operator. By Proposition 3.2 $`\pi _k^+(X)`$ is realized as the multiplication operator $`M_x`$. A direct calculation shows that

$$\mathrm{\Theta }^+\pi _k^+([H,X])e_n=\left(4x\frac{d}{dx}+2(2kx)\right)\mathrm{\Theta }^+e_n.$$

Then Lemma 3.5 proves the proposition for the positive discrete series. We find the action in the negative discrete series in the same way, or we use the Lie-algebra isomorphism $`\vartheta `$, given by

$$\vartheta (H)=H,\vartheta (B)=C,\vartheta (C)=B.$$

Then $`\pi _k^+\left(\vartheta (Y)\right)=\pi _k^{}(Y)`$ for $`Y𝔰𝔲(1,1)`$.

A straightforward calculation shows that these operators indeed satisfy the $`𝔰𝔲(1,1)`$ commutation relations. ∎

It is also possible to find the actions of $`H`$, $`B`$ and $`C`$ on the eigenvectors $`v^{\rho ,\epsilon }(x)`$. This is done using the differential equation for the Laguerre functions, which follows from the confluent hypergeometric differential equation. We do not need these actions here.

Next we want to calculate $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(\mathrm{\Omega })\right)`$ for these realizations. From (3.6) we obtain

$$\mathrm{\Delta }(\mathrm{\Omega })=1\mathrm{\Omega }+\mathrm{\Omega }1\frac{1}{2}HH(CB+BC).$$
(3.13)
Proposition 3.6 shows that $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(\mathrm{\Omega })\right)`$ is a differential operator acting on polynomials in two variables. Let $`p(x_1)`$ and $`q(x_2)`$ be polynomials in $`x_1`$, respectively $`x_2`$, then we find after a long calculation in which many terms cancel,

$$\begin{array}{cc}\hfill \pi _{k_1}^+\pi _{k_2}^{}& \left(\mathrm{\Delta }(\mathrm{\Omega })\right)p(x_1)q(x_2)=\hfill \\ \hfill & x_1x_2\left(p^{\prime \prime }(x_1)q(x_2)+2p^{}(x_1)q^{}(x_2)+p(x_1)q^{\prime \prime }(x_2)\right)\hfill \\ \hfill +& (2x_1x_22k_1x_22k_2x_1)\left(p^{}(x_1)q(x_2)+p(x_1)q^{}(x_2)\right)\hfill \\ \hfill +& \left(2k_1x_2+2k_2x_12k_1k_2x_1x_2+k_1(1k_1)+k_2(1k_2)\right)p(x_1)q(x_2),\hfill \end{array}$$
(3.14)
where $`p^{}(x_1)=\frac{d}{dx_1}p(x_1)`$ and $`q^{}(x_2)=\frac{d}{dx_2}q(x_2)`$. We show that $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(\mathrm{\Omega })\right)`$ can be identified with the hypergeometric differential operator, and therefore the eigenfunctions are Jacobi functions. Let $`t`$ and define

$$P(x,t)=\{\begin{array}{cc}p(xt)q(x),\hfill & t<0,\hfill \\ p(x)q(x),\hfill & t=0,\hfill \\ p(x)q(x+t),\hfill & t>0.\hfill \end{array}$$

###### Proposition 3.7.

The operator $`\mathrm{\Xi }`$, defined by

$$\mathrm{\Xi }:P(x,t)\{\begin{array}{cc}e^x\phi _{2\rho }^{(2k_21,2k_11)}(x/t),\hfill & t<0,\hfill \\ e^xx^{\frac{1}{2}k_1k_2\pm i\rho }\hfill & t=0,\hfill \\ e^x\phi _{2\rho }^{(2k_11,2k_21)}(x/t),\hfill & t>0,\hfill \end{array}$$

intertwines $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(\mathrm{\Omega })\right)`$ with $`M_{\rho ^2+1/4}`$.

###### Proof.

First we assume $`t>0`$. Put $`x=x_1`$, $`t=x_2x_1`$ and $`e^x\phi (x;t)=p(x)q(x+t)`$ in (3.14), then

$$\begin{array}{cc}\hfill \pi _{k_1}^+\pi _{k_2}^{}& \left(\mathrm{\Delta }(\mathrm{\Omega })\right)e^x\phi (x;t)=\hfill \\ & e^x[x(x+t)\frac{d^2\phi }{dx^2}(2k_1(x+t)+2k_2x)\frac{d\phi }{dx}+\left((k_1(1k_1)+k_2(1k_2)2k_1k_2)\phi \right].\hfill \end{array}$$

Comparing this to the differential equation for the Jacobi functions, we see that the Jacobi function $`\phi _{2\rho }^{(2k_11,2k_21)}(x/t)`$ is an eigenfunction of this differential operator for eigenvalue $`\rho ^2+\frac{1}{4}`$. And then the intertwining property of $`\mathrm{\Xi }`$ follows. The case $`t<0`$ is proved similarly.

Next we assume $`t=0`$. We put $`x=x_1=x_2`$ and $`e^x\phi (x)=p(x)q(x)`$ in (3.14), and then from Theorem 3.1 it follows that we must solve the following Euler differential equation:

$$x^2y^{\prime \prime }(2k_1+2k_2)xy^{}+(k_1+k_2)(1k_1k_2)y=(\rho ^2+\frac{1}{4})y.$$

The general solutions to this equation are given by $`y=c_1x^{\frac{1}{2}k_1k_2+i\rho }+c_2x^{\frac{1}{2}k_1k_2i\rho }`$. ∎

For $`t0`$ we can identify the spectrum of $`\pi _{k_1}^+\pi _{k_2}^{}\left(\mathrm{\Delta }(\mathrm{\Omega })\right)`$ with the support of the measure $`d\nu (2\rho )`$. Note that, naturally, the support is exactly the same as the support of the orthonormality measure for the continuous dual Hahn polynomials given in Theorem 3.1.

Since the Jacobi function transform is unitary, there exists a constant $`c`$ such that $`c\mathrm{\Xi }`$ is unitary for $`t0`$. So Proposition 3.7 determines for $`t0`$ the Clebsch-Gordan coefficients for the eigenvectors up to a factor independent of $`x`$. To determine the exact Clebsch-Gordan decomposition for the eigenvectors, we need to find this factor. For $`t=0`$ the Laguerre functions are $`^2`$-valued, so the Clebsch-Gordan coefficients for $`t=0`$ are also $`^2`$-valued. We show that in this case the unitarity of $`c\mathrm{\Xi }`$ corresponds to the unitarity of the Mellin transform.

###### Theorem 3.8.

The Clebsch-Gordan coefficients for the parabolic bases are given by

$$g(x_1x_2)=\{\begin{array}{cc}C_{}(\rho )e^{x_2}\phi _{2\rho }^{(2k_21,2k_11)}\left(\frac{x_2}{x_1x_2}\right),\hfill & x_2x_1<0,\hfill \\ \left(\begin{array}{c}\overline{C_0(\rho )}e^{x_1}x_1^{\frac{1}{2}k_1k_2+i\rho }\\ C_0(\rho )e^{x_1}x_1^{\frac{1}{2}k_1k_2i\rho }\end{array}\right),\hfill & x_2x_1=0,\hfill \\ C_+(\rho )e^{x_1}\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x_1}{x_2x_1}\right),\hfill & x_2x_1>0,\hfill \end{array}$$

where

$$\begin{array}{cc}\hfill C_{}(\rho )& =\frac{(1)^L}{\sqrt{2\pi }}(x_1x_2)^{k_1+k_2\frac{1}{2}+i\rho }\sqrt{\frac{\mathrm{\Gamma }(2k_1)}{\mathrm{\Gamma }(2k_2)}}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(k_1k_2\frac{1}{2}+i\rho )\mathrm{\Gamma }(2i\rho )}\right|,\hfill \\ \hfill C_0(\rho )& =\frac{1}{\sqrt{\pi }}\frac{(1)^L\sqrt{2\mathrm{\Gamma }(2k_1)\mathrm{\Gamma }(2k_2)}\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )}{|\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )\mathrm{\Gamma }(k_1k_2+\frac{1}{2}+i\rho )|\mathrm{\Gamma }(k_2k_1+\frac{1}{2}i\rho )},\hfill \\ \hfill C_+(\rho )& =\frac{1}{\sqrt{2\pi }}(x_2x_1)^{k_1+k_2\frac{1}{2}i\rho }\sqrt{\frac{\mathrm{\Gamma }(2k_2)}{\mathrm{\Gamma }(2k_1)}}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(k_2k_1+\frac{1}{2}+i\rho )\mathrm{\Gamma }(2i\rho )}\right|.\hfill \end{array}$$

###### Proof.

Recall that the Clebsch-Gordan coefficients are the functions $`g`$ such that $`\mathrm{{\rm Y}}=\mathrm{{\rm Y}}_g`$. Put $`x=x_1`$, $`t=x_2x_1`$ and assume $`t>0`$. Since the Clebsch-Gordan coefficients do not depend on $`n_1`$ and $`n_2`$ it is enough to show that for the function $`g`$ defined in the theorem, we have $`\mathrm{{\rm Y}}(e_0e_0)=\mathrm{{\rm Y}}_g\left(_0^{\mathrm{}}e_L𝑑\mu ^{1/2}\right)`$, where $`d\mu `$ is the orthogonality measure for the continuous dual Hahn polynomials as in Theorem 3.1. Explicitly, we must prove the following identity

$$\begin{array}{cc}\hfill 1=& \frac{(1)^L}{\sqrt{2\pi }}_0^{\mathrm{}}e^x\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x}{t}\right)\psi _L(t;\rho ,k_1k_2+L)\hfill \\ & \times \frac{C_+(\rho )}{\sqrt{\mathrm{\Gamma }(2k_1)\mathrm{\Gamma }(2k_2)}}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )\mathrm{\Gamma }(k_2k_1+\frac{1}{2}+i\rho )\mathrm{\Gamma }(k_1k_2+\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(2i\rho )}\right|d\rho .\hfill \end{array}$$

We use an integral representation for the second solution of the confluent hypergeometric differential equation, see \[16, (3.2.55)\],

$$U(a;b;z)=\frac{z^{ac}}{\mathrm{\Gamma }(c)}_0^{\mathrm{}}e^{zy}y_2^{c1}F_1(.\genfrac{}{}{0.0pt}{}{a,1+ab}{c}.;y)𝑑y,\mathrm{}c>0,\mathrm{}z>0,$$

with parameters given by

$$a=k_1k_2+\frac{1}{2}+i\rho ,b=1+2i\rho ,c=2k_1,y=\frac{x}{t},z=t.$$

By the definition of the Laguerre function $`\psi _n(t)`$ for $`t>0`$, see §2, the definition of a Jacobi function (3.3) and Euler’s transformation \[1, (2.2.7)\], we have

$$\begin{array}{cc}& \psi _L(t;\rho ,k_1k_2+L)=\hfill \\ & (1)^L2^{34k_14k_2}t^{\frac{1}{2}k_1k_2+i\rho }\frac{|\mathrm{\Gamma }(k_1k_2+\frac{1}{2}+i\rho )|}{\mathrm{\Gamma }(2k_1)}_0^{\mathrm{}}e^x\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x}{t}\right)\mathrm{\Delta }_{2k_11,2k_21}\left(\frac{x}{t}\right)\frac{dx}{t}.\hfill \end{array}$$

Taking the inverse Jacobi transform of this, gives

$$\begin{array}{cc}\hfill 1=(1)^L\frac{t^{k_1+k_2\frac{1}{2}}}{2\pi }& _0^{\mathrm{}}e^x\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x}{t}\right)t^{i\rho }\psi _L(t;\rho ,k_1k_2+L)\hfill \\ & \times \frac{|\mathrm{\Gamma }(k_1k_2+\frac{1}{2}+i\rho )|}{\mathrm{\Gamma }(2k_1)}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(2i\rho )}\right|^2d\rho \hfill \end{array}$$

This is the desired identity. For $`t=x_1x_2<0`$ the theorem is proved similarly.

For $`x=x_1=x_2`$ we determine the ($`^2`$-valued) function $`g`$ for which we have $`\mathrm{{\rm Y}}(e_{n_1}e_{n_2})=\mathrm{{\rm Y}}_g\left((1)^{n_2}_0^{\mathrm{}}S_ne_{n_1n_2L}𝑑\mu ^{1/2}\right)`$, see Theorem 3.1. We start with \[16, (3.7.4)\];

$$_0^{\mathrm{}}e^xx^{s1}{}_{1}{}^{}F_{1}^{}(a;b;x){}_{1}{}^{}F_{1}^{}(c;d;x)𝑑x=\frac{\mathrm{\Gamma }(s)\mathrm{\Gamma }(d)\mathrm{\Gamma }(dcs)}{\mathrm{\Gamma }(dc)\mathrm{\Gamma }(ds)}_3F_2(.\genfrac{}{}{0.0pt}{}{a,s,1+sd}{b,1+s+cd}.;1),$$

where $`\mathrm{}(s)>0`$ and we assume $`a`$ to be a non-positive integer. We consider this as a Mellin transform, and then the inverse transform gives, for $`k>0`$,

$$\frac{1}{2\pi i}_{ki\mathrm{}}^{k+i\mathrm{}}\frac{\mathrm{\Gamma }(s)\mathrm{\Gamma }(d)\mathrm{\Gamma }(dcs)}{\mathrm{\Gamma }(dc)\mathrm{\Gamma }(ds)}_3F_2(.\genfrac{}{}{0.0pt}{}{a,s,1+sd}{b,1+s+cd}.;1)x^s𝑑s=e^x{}_{1}{}^{}F_{1}^{}(a;b;x){}_{1}{}^{}F_{1}^{}(c;d;x).$$

We use

$$a=n_1,b=2k_1,c=n_2,d=2k_2,s=k_1+k_2\frac{1}{2}+i\rho ,$$

and then we transform the terminating $`{}_{3}{}^{}F_{2}^{}`$-series using the first formula on page 142 in . Next we add to the integral the same integral with $`\rho `$ replaced by $`\rho `$, then we obtain an integral for which the integrand is even in $`\rho `$. Using Euler’s reflection formula and the definitions for the Laguerre polynomials (3.2), the continuous dual Hahn polynomials (3.1), and the Laguerre functions of argument $`0`$, we have

$$\begin{array}{cc}\hfill l_{n_1}^{(2k_11)}(x)l_{n_2}^{(2k_21)}(x)& =\hfill \\ \hfill \frac{1}{\pi }& _0^{\mathrm{}}S_{n_1}(\rho ^2;k_1k_2+\frac{1}{2},k_1+k_2\frac{1}{2},k_2k_1+n_2n_1+\frac{1}{2})\hfill \\ \hfill \times & \frac{(1)^{n_1}e^x}{\sqrt{(2k_2)_{n_2n_1}(n_2n_1)!}}|\mathrm{\Gamma }(k_2k_1+\frac{1}{2}+n_2n_1+i\rho )|\hfill \\ \hfill \times & (\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(k_2k_1+\frac{1}{2}i\rho )}t_{n_1n_2L}(0;\rho ,k_1k_2+L)x^{\frac{1}{2}k_1k_2i\rho }\hfill \\ & +\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}i\rho )}{\mathrm{\Gamma }(k_2k_1+\frac{1}{2}+i\rho )}\overline{t_{n_1n_2L}(0;\rho ,k_1k_2+L)}x^{\frac{1}{2}k_1k_2+i\rho })d\rho .\hfill \end{array}$$

Writing the last integral as

$$(1)^{n_1+L}_0^{\mathrm{}}S_{n_1}(\rho ^2;n_1n_2)\left(\begin{array}{c}g_1(\rho )\\ g_2(\rho )\end{array}\right)^{}\left(\begin{array}{c}\overline{t_{n_1n_2L}(0)}\\ t_{n_1n_2L}(0)\end{array}\right)𝑑\mu ^{\frac{1}{2}}(\rho ;n_1n_2),$$

gives the expression for the Clebsch-Gordan coefficients. ∎

###### Remark 3.9.

The explicit expressions for the Clebsch-Gordan coefficients as $`{}_{2}{}^{}F_{1}^{}`$-series can also be found in Basu and Wolf . The method used in  to compute the Clebsch-Gordan coefficients is different from the method used here.

Theorem 3.8 gives the following Clebsch-Gordan decomposition for the parabolic basis vectors

$$v^+(x_1)v^{}(x_2)=\{\begin{array}{cc}_0^{\mathrm{}}C_{}(\rho )e^{x_2}\phi _{2\rho }^{(2k_21,2k_11)}\left(\frac{x_2}{x_1x_2}\right)v^{\rho ,\epsilon }(x_2x_1)𝑑\rho ,\hfill & x_2x_1<0,\hfill \\ & \\ _0^{\mathrm{}}\left(\begin{array}{c}\overline{C_0(\rho )}e^{x_1}x_1^{\frac{1}{2}k_1k_2+i\rho }\\ C_0(\rho )e^{x_1}x_1^{\frac{1}{2}k_1k_2i\rho }\end{array}\right)^{}v^{\rho ,\epsilon }(0)𝑑\rho ,\hfill & x_2x_1=0,\hfill \\ & \\ _0^{\mathrm{}}C_{}(\rho )e^{x_1}\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x_1}{x_2x_1}\right)v^{\rho ,\epsilon }(x_2x_1)𝑑\rho ,\hfill & x_2x_1>0,\hfill \end{array}$$

From Theorem 3.8 we obtain a product formula for Laguerre polynomials.

###### Theorem 3.10.

The Laguerre polynomials satisfy the following product formula:
for $`x_1>x_2`$

$$\begin{array}{c}L_{n_1}^{(2k_11)}(x_1)L_{n_2}^{(2k_21)}(x_2)=\frac{1}{2\pi }_0^{\mathrm{}}d_{}s_{n_2}(\rho ^2;k_1k_2+n_1n_2+\frac{1}{2},k_1+k_2\frac{1}{2},k_2k_1+\frac{1}{2})\hfill \\ \hfill \times e^{x_2}\phi _{2\rho }^{(2k_21,2k_11)}\left(\frac{x_2}{x_1x_2}\right)U(n_2n_1+k_2k_1+\frac{1}{2}i\rho ;12i\rho ;x_1x_2)d\rho ,\end{array}$$

for $`x_1<x_2`$

$$\begin{array}{c}L_{n_1}^{(2k_11)}(x_1)L_{n_2}^{(2k_21)}(x_2)=\frac{1}{2\pi }_0^{\mathrm{}}d_+s_{n_1}(\rho ^2;k_2k_1+n_2n_1+\frac{1}{2},k_1+k_2\frac{1}{2},k_1k_2+\frac{1}{2})\hfill \\ \hfill \times e^{x_1}\phi _{2\rho }^{(2k_11,2k_21)}\left(\frac{x_1}{x_2x_1}\right)U(n_1n_2+k_1k_2+\frac{1}{2}+i\rho ;1+2i\rho ;x_2x_1)d\rho ,\end{array}$$

for $`x_1=x_2=x`$

$$\begin{array}{c}L_{n_1}^{(2k_11)}(x)L_{n_2}^{(2k_21)}(x)=\frac{1}{\pi }_0^{\mathrm{}}s_{n_1}(\rho ^2;k_2k_1+n_2n_1+\frac{1}{2},k_1+k_2\frac{1}{2},k_1k_2+\frac{1}{2})\hfill \\ \hfill \times e^x\left(d_0x^{\frac{1}{2}k_1k_2i\rho }+\overline{d_0}x^{\frac{1}{2}k_1k_2+i\rho }\right)d\rho ,\end{array}$$

where

$$\begin{array}{cc}\hfill d_{}& =\frac{(x_1x_2)^{k_1+k_2\frac{1}{2}+i\rho }}{n_1!n_2!\mathrm{\Gamma }(2k_2)}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )\mathrm{\Gamma }(k_2k_1+n_2n_1+\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(2i\rho )}\right|^2,\hfill \\ \hfill d_+& =\frac{(x_2x_1)^{k_1+k_2\frac{1}{2}i\rho }}{n_1!n_2!\mathrm{\Gamma }(2k_1)}\left|\frac{\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )\mathrm{\Gamma }(k_1k_2+n_1n_2+\frac{1}{2}+i\rho )}{\mathrm{\Gamma }(2i\rho )}\right|^2,\hfill \\ \hfill d_0& =\frac{1}{n_1!n_2!}\mathrm{\Gamma }(k_1+k_2\frac{1}{2}+i\rho )(k_2k_1+\frac{1}{2}i\rho )_{n_2n_1}.\hfill \end{array}$$

###### Proof.

This follows from writing out explicitly $`\mathrm{{\rm Y}}(e_{n_1}e_{n_2})=\mathrm{{\rm Y}}_g\left(^{}S_n(\rho ;n_1n_2)e_{n_1n_2L}𝑑\mu ^{\frac{1}{2}}\right)`$, $`n=\mathrm{min}\{n_1,n_2\}`$, where $`g`$ is given in Theorem 3.8 and using \[7, (3.13)\]

$$\begin{array}{cc}\hfill s_n& (\rho ^2;k_1k_2+\frac{1}{2},k_1+k_2\frac{1}{2},k_2k_1p+\frac{1}{2})=\hfill \\ & (1)^p|(k_1k_2+\frac{1}{2}+i\rho )_p|^2s_{np}(\rho ^2;k_2k_1+\frac{1}{2},k_1+k_2\frac{1}{2},k_1k_2+p+\frac{1}{2}).\hfill \end{array}$$

###### Remark 3.11.

(i) The confluent hypergeometric $`U`$-function can be considered as a Whittaker function of the second kind, see \[16, (1.9.6)\];

$$W_{k,m}(x)=e^{\frac{1}{2}x}x^{m+\frac{1}{2}}U(mk+\frac{1}{2};2m+1;x).$$

These Whittaker functions are the kernel in the Whittaker function transform, given by

$$\{\begin{array}{cc}(𝒲f)(\lambda )=_0^{\mathrm{}}f(x)W_{k,i\lambda }(x)x^{\frac{3}{2}}𝑑x,\hfill & \\ f(x)=\frac{1}{2\pi }_0^{\mathrm{}}(𝒲f)(\lambda )x^{\frac{1}{2}}W_{k,i\lambda }(x)\left|\frac{\mathrm{\Gamma }(2i\lambda )}{\mathrm{\Gamma }(\frac{1}{2}k+i\lambda )}\right|^2𝑑\lambda ,\hfill & \end{array}$$

where $`k\frac{1}{2}`$. Using the Whittaker function transform we see that the formulas in Theorem 3.10 are a generalization of Koornwinder’s formula \[13, (5.14)\], stating that Laguerre polynomials are mapped onto continuous dual Hahn polynomials by the Whittaker function transform.

(ii) The product formula in Theorem 3.10 has a similar structure as the discontinuous integral for Bessel functions of Weber and Schafheitlin, see \[18, §13.4\].

(iii) Theorem 3.10 can be obtained as a limit case of a bilinear summation formula for Meixner-Pollaczek polynomials, see \[8, Rem.3.2(ii)\].


text:
# (submitted to Phys. Rev. B) Effect of a humid environment on the surface structure of RuO2(110)

## I Introduction

Metal oxides are employed in a wide range of technological applications, as for example catalysis (where they may serve as the support or the active material) and corrosion or wear protection in mechanical systems. A microscopic understanding of the function of these compounds requires knowledge of their often complex surface atomic structures,henrich94 ; noguera96  which may be sensitively influenced by temperature and partial pressures in the surrounding environment. This dependence could be particularly prominent in oxygen-containing environments, where oxide terminations of varying stoichiometry are easily perceived as a function of the abundance of oxygen in the surrounding. The situation becomes even more complicated by realizing that also hydrogen is almost always present in real-life systems, e.g., as a species in the reactant feed gas or as a bulk impurity. Then, it is in fact very plausible that surfaces are terminated by hydroxyl groups, as has recently been exemplified by Wang et al. for the $`\alpha `$-Al2O3(0001) surface.wang00

Although it is quite obvious that such variations in the oxide surface structure and composition may affect the function of these materials in applications, systematic studies analyzing this issue are surprisingly sparse, even for well-defined oxide surfaces.henrich94 ; noguera96  To this end we describe in the following how the method of first-principles atomistic thermodynamics weinert86 ; scheffler87 ; kaxiras87 ; qian88 ; wang00 ; wang98 ; reuter02a ; reuter02b  can be employed to construct a phase diagram of the most stable surface structures of an arbitrary oxide surface in equilibrium with its environment in the complete range of experimentally accessible temperature and pressure conditions. As specific example we choose the RuO2(110) surface in contact with a humid gas phase formed of hydrogen and oxygen. Recent experiments have not only shown this surface to be an efficient CO oxidation catalyst over00 ; kim01 , but also a sensitive dependence of the measured turnover rate on the amount of hydrogen present in the system was reported zang00 . In these measurements, RuO2(110) showed a particularly high reactivity for the low temperature oxidation of CO by humid air, i.e. conditions where most technological catalysts cannot be applied due to anodic corrosion zang00 . This renders this oxide an interesting object of study despite its problematic technological applicability due to the poisonous nature of Ru.

Similar to the results obtained by Wang et al. for $`\alpha `$-Al2O3(0001) wang00  we show in the following that also for RuO2(110) already lowest amounts of hydrogen in the gas phase lead to an overwhelming stability of hydrogenated surface phases. Through the formation of hydroxyl or water-like groups an oxygen-rich polar oxide termination is then stabilized over the complete range of accessible oxygen pressures. Concomitantly, the strength of the O-H bonds formed is so high, that even in ultra-high vacuum (UHV) annealing temperatures of the order of 600 K will be required to fully remove hydrogen from this transition-metal (TM) oxide surface. While this not only indicates the danger of unintentional hydrogen contamination in Surface Science experiments, our findings also demonstrate the sensitive dependence of oxide surface structure and composition on the surrounding gas phase. The latter should be systematically taken into account when addressing the functionality of these surfaces in technical applications.

## II Theory

In equilibrium with a given environment, characterized by temperature, $`T`$, and partial pressures, $`\{p_i\}`$, the stable surface structure minimizes the surface free energy, defined as

$$\gamma (T,\{p_i\})=\frac{1}{A}[G(T,\{p_i\},N_i)\underset{i}{}N_i\mu _i(T,p_i)].$$

Here, $`G(T,\{p_i\},N_i)`$ is the Gibbs free energy of the finite crystal, $`N_i`$ and $`\mu _i(T,p_i)`$ are number and chemical potential of the species of $`i`$th type, and $`\gamma (T,\{p_i\})`$ is normalized to energy per unit area by dividing through the surface area $`A`$. In the present application to RuO2(110) in contact with a gas phase containing oxygen and hydrogen, the surface free energy is thus a function of the three chemical potentials of Ru, O, and H. Assuming that the surface is also in equilibrium with the underlying oxide bulk constrains the chemical potentials of the two oxide components, as their stoichiometric sum has then to equal the Gibbs free energy of the bulk oxide. As a consequence the surface free energy can be discussed just in terms of a dependence on $`\mu _\mathrm{O}`$ and $`\mu _\mathrm{H}`$, which are both determined by the surrounding gas phase reservoirs and thus directly related to the experimentally controllable parameters, temperature and partial pressure reuter02a ; comment .

We also note that not the absolute value of $`G(T,\{p_i\},N_i)`$ enters the calculation of $`\gamma (T,\{p_i\})`$, but only the difference of the surface and the bulk Gibbs free energies. In ref. reuter02a,  we could show that for RuO2(110) in an oxygen environment the vibrational and entropic contributions to this difference, $`\gamma _{\mathrm{RuO}_2}^{\mathrm{vib}.}(T)`$, cancel to a large degree. This does, however, not comprise the contributions from adsorbate functional groups. Since they have no counterpart in the bulk Gibbs free energy, their absolute vibrational energy and entropy enters into a contribution $`\gamma ^{\mathrm{vib}.}(T)`$ to the surface free energy of the corresponding phase reuter02a . In most cases involving atomic or small molecular adsorbates this extra-contribution is fortunately still negligible within our aspired accuracy of $`\pm 1015`$ meV/Å2, as there is only a limited number of (low-energy) vibrational modes that gives rise to it.

Due to their high-energy modes, hydrogen functional groups form a notable exception to this line of thought, yielding rather high $`\gamma ^{\mathrm{vib}.}(T)`$ already for hydroxyl groups or water-like species at the surface. This is illustrated in Fig. 1 for various such phases discussed later in the text. The $`\gamma ^{\mathrm{vib}.}(T)`$ have been obtained from a detailed vibrational analysis of the various surface species, diagonalizing the complete dynamic matrix while leaving the substrate fixed wang03 . We see that for $`T<700`$ K $`\gamma ^{\mathrm{vib}.}(T)`$ is of the order of 15 meV/Å2 for hydroxyl groups and of the order of 30 meV/Å2 for water-like adspecies. Interestingly, there is little variation in these values, when the functional groups adsorb in different surface sites, or even coadsorb closely to each other (see text below for the specific nomenclature employed to describe the individual surface phases). Very similar $`\gamma ^{\mathrm{vib}.}(T)`$ are also obtained if we use typical vibrational modes of these two surface functional groups when adsorbed on metallic surfaces thiel78 . Although the individual modes change, these variations have apparently little effect on the composite quantity $`\gamma ^{\mathrm{vib}.}(T)`$. Furthermore, if we restrict our discussion to $`T<`$ 700-800 K, also the temperature-dependence of this vibrational contribution to the surface free energy becomes very small, cf. Fig. 1. Correspondingly, we may approximately take it into account by simply adding a constant $`\gamma ^{\mathrm{vib}.}`$ of 15 meV/Å2 per present hydroxyl-group and 30 meV/Å2 per present water-like species in the computation of the $`\gamma (T,\{p_i\})`$ of corresponding hydrogenated surface phases.

Not aiming at an accuracy better than the stated 10-15 meV/Å2, we may then replace the two free energies entering $`\gamma (T,\{p_i\})`$ by their total energies, and calculate them using density-functional theory within the full- potential linear augmented plane wave (FP-LAPW) approach blaha99  and the generalized gradient approximation (GGA) for the exchange-correlation functional perdew96 . The high accuracy of the basis set basis  employed in these supercell calculations has been detailed in a preceding publication that discussed the stability of RuO2(110) in a pure oxygen environment reuter02a . Thus, the numerical accuracy of differences between $`\gamma (T,\{p_i\})`$ values of different surface structures is better than $`\pm 5`$ meV/Å2, while we stress that the aforedescribed approximate treatment of vibrational and entropic contributions does not allow to distinguish between phases which $`\gamma (T,\{p_i\})`$ differ by less than about 10-15 meV/Å2. In comparison to our previous work we were forced to reduce the oxygen muffin-tin radius to 1 bohr, in order to treat the short O-H bonds in the present extension to a gas phase containing both oxygen and hydrogen. Consequently we had to increase the plane wave cutoff in the interstitial region from 17 Ry to 20.25 Ry for the wavefunctions and from 169 Ry to 400 Ry for the potential to maintain the same level of accuracy. Otherwise the same set-up is used for our computations as detailed before reuter02a .

To further assess our ability to properly describe particularly the energetics of O-H bonds within our DFT-GGA approach, we computed the binding energy, as well as vibration frequencies of free H2 and H2O molecules in the gas phase by diagonalizing their dynamic matrix. The results are compiled in Table 1 and compared to our results for molecular O2. In contrast to the known strong overbinding in the latter case perdew96 , the hydrogen-related results show close agreement with reported experimental values. With a procedure described in detail in our previous publication reuter02a , we can significantly reduce the large error introduced into the computed surface free energy due to the oxygen overbinding, giving us finally good confidence that the chosen set-up is adequate. Checking especially on the approximate nature of the exchange-correlation functional we additionally repeated the most relevant computations entering into the construction of the surface phase diagram within the local-density approximation (LDA) perdew92  and will comment on these findings in the discussion below.

## III Surface structure of RuO2(110)

RuO2(110) has recently attracted considerable interest as playing a key role in the catalytic CO oxidation at a Ru(0001) surface that is exposed to high oxygen pressure. reuter02a ; reuter02b ; over00 ; kim01 ; fan01 ; liu01 ; wang01 ; kim01b ; boettcher97 ; boettcher99 ; boettcher00 . The atomic arrangement of this rutile (110) surface, also known from TiO2(110), exhibits two distinct adsorption sites within the computed (6.43 Å $`\times `$ 3.12 Å) rectangular surface unit-cell. Figure 2 shows these two prominent sites over the oxygen-poor termination of RuO2(110): The so-called coordinatively unsaturated (cus) site (atop of fivefold coordinated Ru atoms, Rucus), and the bridge (br) site between two fourfold coordinated Ru atoms (Rubr). The bulk stacking sequence would be continued by oxygen atoms first occupying the bridge (Obr) and then the cus (Ocus) sites, thus leading to the two other $`(1\times 1)`$ terminations of a rutile (110) surface shown in perspective view in the left panels of Fig. 2, cf. ref. reuter02a,  for more details.

To evaluate the surface phase diagram we computed what we believe are all possible $`(1\times 1)`$ (co-)adsorption geometries of O and H at the cus and bridge sites of RuO2(110). Additionally, we also considered any possible combination of adsorbed molecular H2, OH, and H2O groups at these two adsorption sites. In the following we will use a short hand notation to characterize this manifold of studied geometries, indicating first the occupancy of the bridge site and then of the cus site, e.g. (OH)br/$``$ for an OH-group at the bridge site, the cus site being empty, cf. Fig. 2. Although adsorption of H or O is in principle also conceivable at other sites on the surface, test calculations always resulted in significantly lower binding energies compared to adsorption at the cus or bridge sites. Correspondingly, we may restrict our discussion to these two prominent sites in the following. In view of the more than 20 studied geometries we would like to emphasize at this point that a complete structural relaxation - including symmetry breaking at the surface – was essential to obtain the correct energetics, as we find particularly the tilting of OH and water-like groups to decisively influence the relative stabilities of the tested geometries.

Our self-consistent DFT total energies implicitly contain all lateral interactions within the considered $`(1\times 1)`$ surface unit-cell. Significant lateral interactions beyond the first-neighbor cus-br interaction, cf. Fig. 2, could e.g. lead to ordered adsorption phases that are more dilute. For pure oxygen phases we therefore performed a systematic study to extract all lateral interactions between adsorbed oxygen atoms employing large surface unit-cells up to $`(4\times 1)`$ and $`(2\times 2)`$ periodicity reuter02c . We found only very small lateral interactions, which we understand being a consequence of the rather open surface structure (compared to the more often studied close-packed metal surfaces). We don’t expect this picture to change significantly in the case of H and O coadsorption, as confirmed by a series of test calculations employing $`(2\times 1)`$ surface unit-cells. The remaining small lateral interactions or disorder effects will only affect the relative stabilities close to the boundaries between different stable phases. In the present study we aim to construct the large scale phase diagram in the whole range of experimentally accessible gas phase parameters. Small variations in the vicinity of the obtained phase boundaries do not change the physical conclusions we deduce on the basis of this phase diagram and are thus not of present concern. Hence, we will restrict the discussion here to the (still large) number of $`(1\times 1)`$ geometries and defer a systematic study of larger unit-cell phases to a forthcoming publication.

## IV Surface phase diagram of hydrogenated RuO2(110)

When now discussing the dependence of the computed surface free energies on the chemical potentials of the gas phase species, we note that experimentally (and assuming that thermodynamic equilibrium applies) $`\mu _\mathrm{O}`$ cannot be varied without bounds. If it gets too low, all lattice oxygen atoms would preferably go into the gas phase, i.e the oxide would decompose. On the other hand, if $`\mu _\mathrm{O}`$ gets too high, oxygen will start to condense on the surface. Theoretical estimates for both extremes can be derived reuter02a  and we will correspondingly restrict the presentation of the surface free energies to the limited range between this O-poor and O-rich boundary, respectively.

Extending this to a multi-component environment we note that depending on the gas phase reaction barrier(s) an equilibrium composition may or may not be present in the gas phase. If the barrier is rather high, as in the case of the CO oxidation reaction, the first-principles atomistic thermodynamics concept can e.g. be employed to address the situation of a constrained equilibrium where each gas phase species is separately in equilibrium with the surface, but not with the respective other gas component(s). Depending on the reaction barriers for the adsorbed species, surface kinetic effects may then become important for certain temperature and pressure conditions, so that the actual surface structure deviates from the prediction of the thermodynamic approach reuter02b .

This problem does not arise, if one concentrates on the situation where the environment is itself fully equilibrated. In the present context of a gas phase containing oxygen and hydrogen this corresponds to allowing for the possibility of water formation in the oxyhydrogen reaction. In fact, over the whole finite stability range possible over RuO2(110), $`\mu _\mathrm{O}`$ is already so high that water is not only a possibility, but the dominant gas phase component, if such a full equilibrium is reached wang00 . Modelling this particular situation, the chemical potential of hydrogen atoms at the RuO2(110) surface is therefore determined by a H2O reservoir in the following. To assure that we restrict the discussion to a humid environment, i.e. stay within the gaseous state of water for any temperature or pressure, the maximum $`\mu _{\mathrm{H}_2\mathrm{O}}`$ considered will be at -0.91 eV with respect to the total energy of a H2O molecule, which corresponds to the chemical potential of water at the (experimental) critical point.comment

Before addressing the equilibrium with the two component gas phase, it is instructive to first discuss the oxide surface structure in a pure O2 atmosphere reuter02a . Then, the surface free energy depends only on the chemical potential of oxygen, which in turn represents the two-dimensional dependence on temperature and oxygen pressure. Figure 3 shows the limited stability range between the O-poor and O-rich boundary. To make the dependence on $`\mu _\mathrm{O}`$ a bit more lucid, we additionally show a pressure scale in the top $`x`$-axis for fixed $`T=600`$ K, which is a typical annealing temperature employed in this system over00 ; kim01 . The solid lines indicate the surface free energies of the three possible $`(1\times 1)`$ terminations of a rutile (110) surface. While the mixed O-Ru termination, where both cus and bridge sites are unoccupied (-/-), is rather high up in energy, the two lines corresponding to the other two terminations displayed in Fig. 3 intersect in about the middle of the possible range of oxygen chemical potential. At lower $`\mu _\mathrm{O}`$, corresponding to ultrahigh vacuum (UHV) conditions, the traditionally discussed stoichiometric termination is stable, where oxygen occupies only the bridge sites at the surface $`(\mathrm{O}^{\mathrm{br}}/)`$. However, towards higher oxygen pressures we find a second, O-rich termination to become more stable, in which Ocus atoms are now also present $`(\mathrm{O}^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}})`$.

When next addressing the equilibrium with a gas phase containing additionally water vapor, the one-dimensional dependence of the surface free energy on $`\mu _\mathrm{O}`$ gets extended to the two-dimensional dependence on $`(\mu _\mathrm{O},\mu _{\mathrm{H}_2\mathrm{O}})`$. The maximum effect of the additional gas component on the surface structure can be seen from the surface free energies of hydrogenated geometries in the upper H-rich limit of $`\mu _{\mathrm{H}_2\mathrm{O}}`$ described above comment . For this particular chemical potential ($`\mu _{\mathrm{H}_2\mathrm{O}}`$ = -0.91 eV) the lines corresponding to the most stable structures studied are included in Fig. 3: Dotted lines represent geometries including Ocus atoms, while dashed lines depict phases, where no oxygen is present at the cus sites. Interestingly, we find several cases, where different surface geometries of identical stoichiometry, which correspondingly exhibit parallel $`\gamma (T,\{p_i\})`$ lines in Fig. 3, turn out energetically virtually degenerate, i.e. their surface free energies within DFT-GGA differ by less than $`\pm 5`$ meV/Å2 and are thus not distinguishable within the approximations of our approach described above. In such cases we only include one line in the graph and label it with both geometries.

Particularly relevant for the future discussion will be the two thicker drawn dotted lines, each representing a degenerate pair of surface phases. In the first case, two H atoms are present per $`(1\times 1)`$ surface unit-cell, forming either a chemisorbed water-like species at the cus sites ($`\mathrm{O}^{\mathrm{br}}/(\mathrm{H}_2\mathrm{O})^{\mathrm{cus}}`$) or hydroxyl groups at both bridge and cus sites ($`(\mathrm{OH})^{\mathrm{br}}/(\mathrm{OH})^{\mathrm{cus}}`$). In the second case, one H atom per unit-cell forms a hydroxyl group either at the bridge or at the cus site ($`(\mathrm{OH})^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$ and $`\mathrm{O}^{\mathrm{br}}/(\mathrm{OH})^{\mathrm{cus}}`$ respectively), cf. Fig. 2. We note that particularly the virtual degeneracy of these last two phases is somewhat surprising, as they correspond to quite different geometries, namely to bridge-bonded and atop-bonded OH-groups at different surface sites. As apparent from Fig. 3, the surface free energy in this H-rich limit is significantly lowered in both cases (thick dotted lines) in comparison to the two stable pure O terminations (thick solid lines) discussed before.

Allowing variations of $`\mu _{\mathrm{H}_2\mathrm{O}}`$ away from the H-rich limit, the two-dimensional graph in Fig. 3 turns into the three-dimensional one shown in Fig. 4, where we now only include the surface free energy planes of the four most stable phases (or degenerate phase pairs), that will play a role in the later discussion. Note that at the maximum $`\mu _{\mathrm{H}_2\mathrm{O}}`$ = -0.91 eV along the front $`x`$-axis in Fig. 4 we simply recover the two-dimensional dependence of Fig. 3. While the $`\gamma (T,\{p_i\})`$ of the two pure O terminations, $`\mathrm{O}^{\mathrm{br}}/`$ and $`\mathrm{O}^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$, do, of course, not depend on $`\mu _{\mathrm{H}_2\mathrm{O}}`$, the hydrogenated geometries become increasingly less favorable the lower the water chemical potential becomes, i.e. the less hydrogen is present in the gas phase. For the lowest $`\mu _{\mathrm{H}_2\mathrm{O}}`$ shown in Fig. 4, all H involving phases have then already become less stable than the pure O terminations for any $`\mu _\mathrm{O}`$, i.e. the H content in the gas phase is so low, that no hydrogen can be stabilized at the surface anymore.

Although instructive, the three-dimensional presentation does not allow an easy access to the most relevant information contained in Fig. 4, namely which phase has the lowest surface free energy for given gas-phase conditions, i.e. given ($`\mu _\mathrm{O},\mu _{\mathrm{H}_2\mathrm{O}}`$). Therefore we display in Fig. 5 this surface phase diagram of stable structures, which corresponds to taking a look at Fig. 4 from below. We find all four phases (or degenerate phase pairs) discussed up to now to be most stable in different ($`\mu _\mathrm{O},\mu _{\mathrm{H}_2\mathrm{O}}`$)-regions: At the lowest $`\mu _{\mathrm{H}_2\mathrm{O}}`$ shown so little hydrogen is present in the environment, that just the surface structure dependence of RuO2(110) in a pure O2 atmosphere is recovered, i.e. the stoichiometric O$`{}_{}{}^{\mathrm{br}}/`$ phase is stable at low $`\mu _\mathrm{O}`$, while towards higher oxygen pressures, Ocus is additionally stabilized leading to the $`\mathrm{O}^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$ phase. Upon increasing the H content in the gas phase hydrogen first forms one hydroxyl group per surface unit-cell ($`(\mathrm{OH})^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$ or $`\mathrm{O}^{\mathrm{br}}/(\mathrm{OH})^{\mathrm{cus}}`$), whereas towards H-rich and O-poor conditions in the upper left part of Fig. 5 the maximum coverage of two H atoms per surface unit-cell is reached. This leads either to two hydroxyl groups at both bridge and cus sites ( $`(\mathrm{OH})^{\mathrm{br}}/(\mathrm{OH})^{\mathrm{cus}}`$ ) or to a chemisorbed water-like species, bound with 1eV to the cus sites as shown in the right bottom panel of Fig. 2 ($`\mathrm{O}^{\mathrm{br}}/(\mathrm{H}_2\mathrm{O})^{\mathrm{cus}}`$).

In order to check how much our results may be affected by the exchange-correlation functional, we recomputed the stable surface phases using the LDA, i.e. considering the LDA lattice constant for the substrate (6.45 Å $`\times `$ 3.16 Å) and including a full geometry reoptimization. Although the absolute surface free energies are found to be on average about $`15`$ meV/Å2 higher compared to the DFT-GGA results, the same energetic sequence as displayed in Fig. 3 was obtained. In particular, the two pairs of degenerate surface structures discussed before give again surface free energies differing by less than 15 meV/Å2 from each other and thus exhibit stabilities that cannot be distinguished within the current approximations. Correspondingly, the phase diagram obtained within the LDA exhibits the same four stable regions and the same qualitative structure as the one shown in Fig. 5. Quantitatively, the phase boundaries of the hydrogenated phases are shifted by about 0.5 eV towards lower $`\mu _{\mathrm{H}_2\mathrm{O}}`$, indicating that hydrogen bonds are stronger within the LDA. In line with our preceding study reuter02a  we therefore conclude that the uncertainty in the DFT exchange-correlation functional may affect transition temperatures or pressures between stable phases deduced on the basis of the constructed phase diagrams. Yet the transitions per se, i.e. the overall structure of the phase diagram, are not changed.

To translate the dependence on the chemical potentials into temperature and pressure, the pressure scales at room temperature and $`T=600`$ K are also included in Fig. 5. From those we can derive e.g. what pressures would be required in the gas phase in order to stabilize hydrogen at RuO2(110). The transition from the pure O terminations to the H involving phases at somewhat academic hydrogen pressures of the order of $`10^{30}`$ atm for $`T=300`$ K simply indicates that the oxide surface will always be hydrogenated at this low temperature in any realistic environment, or in other words that the other areas of the phase diagram are experimentally not accessible at T=300 K. From our results we can further conclude, that even under UHV conditions, temperatures of the order of 500-600 K (GGA, or 600-700 K within the LDA) would be required to remove hydrogen completely from the surface, while at atmospheric pressure this rises to about 1000 K, i.e. to temperatures already close to the decomposition of the whole oxide. It is interesting to notice that in a number of recent experimental studies on RuO2(110) an annealing temperature of only $`T=600`$ K was employed over00 ; kim01 ; kim01b . According to our results this might not have been sufficient to completely remove residual H contaminants from the surface. Similarly, our results also imply that hydrogen has to be taken into account as a likely surface species under all realistic gas phase conditions up to rather elevated temperatures, e.g. also in all catalytically-relevant environments.

## V Comparison with hydrogenated $`𝜶`$\- Al2O3

The phase diagram in Fig. 5 reveals that the most notable effect of hydrogenation is to stabilize Ocus atoms over the complete range of possible oxygen pressure: While in the pure O2 atmosphere the phase including Ocus becomes only more stable towards higher oxygen chemical potentials, this species is present in all four stable hydrogenated phases for any $`\mu _\mathrm{O}`$ at sufficiently high $`\mu _{\mathrm{H}_2\mathrm{O}}`$, cf. Fig. 5. In other words, already lowest concentrations of hydrogen in the gas phase are sufficient to stabilize a non-stoichiometric surface terminated by either hydroxyl groups (one H at O) or water-like species (two H at O). This finding is analogous to the results on $`\alpha `$-Al2O3(0001) obtained by Wang et al. wang00 , who reported the purely hydrogen-induced stability of the O-rich O-plane termination of this corundum structure. Yet, while in the latter case the polar termination is never favorable without the presence of hydrogen, a humid environment only increases the stability range of the O-rich surface (in terms of hydroxyl groups) in the case of RuO2(110).

The hydrogenation goes in both cases hand in hand with a drastic reduction of the work function. For RuO2(110) adding the Ocus atoms first significantly increases the work function by +1.5 eV, reflecting the increased dipole moment of the O-rich $`\mathrm{O}^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$ termination reuter02a . On the contrary, adding hydrogen into the surface geometry markedly reduces the work function again by -2.0 eV or -3.5 eV for the phases involving one or two hydroxyl groups, respectively. On $`\alpha `$-Al2O3, which was found to stabilize up to three hydroxyl groups per surface unit-cell, even larger work function reductions by more than 6 eV were obtained wang00 .

Unfortunately it is not clear, whether the latter 3H per cell coverage corresponds already to full saturation, as the possibility of water-like species was not considered in the study by Wang et al..wang00  Nevertheless, already for the fully hydroxylated $`\alpha `$-Al2O3(0001) surface negative surface free energies were obtained in the H-rich limit, indicating the strength of the H-OAl bond and consistent with the negative heat of the $`\alpha `$-Al2O3 \+ 3H2O $``$ 2Al(OH)3 reaction wang00 . On the other hand, the weaker H-ORu bond never leads to negative $`\gamma (T,\{p_i\})`$ even at the most H-rich conditions, cf. Fig. 3. This lower bond strength is also reflected by the result that the fully hydroxylated RuO2(110) surface still exhibits a compression of the topmost layer distance, although this compression is noticeably reduced compared to the hydrogen free surface. In contrast it had been found that the topmost layer is already strongly relaxed outwards at the fully hydroxylated corundum Al2O3(0001) surface wang00 . Finally we note in passing that both studies interestingly obtain a rather low site specificity for the formation of OH-groups on the O-rich surface, as in our case expressed by the degenerate surface free energies of the $`(\mathrm{OH})^{\mathrm{br}}/\mathrm{O}^{\mathrm{cus}}`$ and $`\mathrm{O}^{\mathrm{br}}/(\mathrm{OH})^{\mathrm{cus}}`$ phases. Recalling the large difference in binding energy between Obr and Ocus, 2.5 eV vs. 1.2 eV with respect to molecular oxygen reuter02a ; reuter02b , this result is rather unexpected.

## VI Summary

In conclusion we presented the ab-initio based surface phase diagram of stable structures of RuO2(110) in equilibrium with a humid environment formed of oxygen and water vapor. We find the oxide surface to be completely hydrogenated at room temperature for any realistic gas phase conditions. Depending on the partial pressures in the gas phase H is either present in form of hydroxyl groups at bridge and/or cus sites, or in form of a water-like species at the cus sites of RuO2(110). A complete structural relaxation allowing also for a tilting of the various surface groups was found necessary in order to arrive at the correct relative stabilities of the various phases.

The most notable effect of hydrogen on the oxide surface structure is the stabilization of a polar, O-enriched surface structure through a considerable reduction of the finite dipole moment introduced upon addition of the corresponding terminal oxygen atoms. This finding is analogous to the one of a previous study on the effect of hydrogenation on the stability of the $`\alpha `$-Al2O3(0001) corundum surface. The lower H-ORu bond strength does however not lead to an instability of the bulk oxide structure, as reflected in the reported negative surface free energies of fully hydroxylated $`\alpha `$-Al2O3(0001) surfaces under H-rich conditions. Still, the O-H bonds formed on RuO2(110) are strong enough that even in UHV annealing temperatures of the order of $`600`$ K will be required to completely remove residual H contaminants from the surface. For atmospheric gas phase pressure this stability extends roughly up to 1000 K, indicating the necessity to include H as a likely surface species when modeling the function of RuO2 oxide surfaces in technological applications like e.g. catalysis.

## VII Acknowledgements

This work was partially supported by the Deutsche Forschungsgemeinschaft (Schwerpunkt “Katalyse”). Q.S. is thankful for an Alexander von Humboldt grant. Valuable discussions concerning the experimental preparation of hydrogenated RuO2(110) with H. Conrad, A. Lobo, K. Jacobi, J. Wang and C.Y. Fan are gratefully acknowledged.