Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Covalent features in the hydrogen bond of a water dimer: molecular
  orbital analysis   The covalent-like characteristics of hydrogen bonds offer a new perspective
on intermolecular interactions. Here, using density functional theory and
post-Hartree-Fock methods, we reveal that there are two bonding molecular
orbitals (MOs) crossing the O and H atoms of the hydrogen-bond in water dimer.
Energy decomposition analysis also shows a non-negligible contribution of the
induction term. These results illustrate the covalent-like character of the
hydrogen bond between water molecules, which contributes to the essential
understanding of ice, liquid water, related materials, and life sciences.

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The categories of this paper are: hep-ph
14
The categories of this paper are: math-ph
13
The categories of this paper are: quant-ph
31
The categories of this paper are: ao-sci
5
The categories of this paper are: gr-qc
34
The categories of this paper are: chem-ph
26
The categories of this paper are: bayes-an
2
The categories of this paper are: math
8
The categories of this paper are: hep-ex
16
The categories of this paper are: stat
10
The categories of this paper are: q-bio
24
The categories of this paper are: dg-ga
9
The categories of this paper are: nlin
1
The categories of this paper are: cs
21
The categories of this paper are: adap-org
36
The categories of this paper are: cmp-lg