Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Prediction of the Existence of LiCH, a Carbene-like Organometallic
  Molecule   Carbenes comprise a well-known class of organometallic compounds consisting
of a neutral, divalent carbon and two unshared electrons. Carbenes can have
singlet or triplet ground states, each giving rise to a distinct reactivity.
Methylene, CH$_2$, the parent hydride, is well-known to be bent in its triplet
ground state. Here we predict the existence of LiCH, a carbene-like
organometallic molecule. Computationally, we treat the electronic structure
with parametric and variational two-electron reduced density matrix (2-RDM)
methods, which are capable of capturing multireference correlation typically
associated with the singlet state of a diradical. Similar to methylene, LiCH is
a triplet ground state with a predicted 15.8 kcal/mol singlet-triplet gap.
However, unlike methylene, LiCH is linear in both the triplet state and the
lowest excited singlet state. Furthermore, the singlet state is found to
exhibit strong electron correlation as a diradical. In comparison to
dissociation channels Li + CH and Li$^+$ + CH$^-$, the LiCH was found to be
stable by approximately 77 kcal/mol.

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The categories of this paper are: chem-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: astro-ph
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The categories of this paper are: hep-lat
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The categories of this paper are: gr-qc
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The categories of this paper are: nlin
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The categories of this paper are: hep-ex
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The categories of this paper are: atom-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-fin
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The categories of this paper are: cond-mat
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The categories of this paper are: cs
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The categories of this paper are: hep-ph
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The categories of this paper are: solv-int
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The categories of this paper are: supr-con