Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Predictive simulations of core electron binding energies of halogenated
  species adsorbed on ice surfaces from relativistic quantum embedding
  calculations   We report an investigation of the suitability of quantum embedding for
modeling the effects of the environment on the X-ray photoelectron spectra of
hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of
chloride ions in water droplets. In our approach, we combine a density
functional theory (DFT) description of the ice surface with that of the halogen
species with the recently developed relativistic core-valence separation
equation of motion coupled cluster (CVS-EOM-IP-CCSD) via the frozen density
embedding formalism (FDE), to determine the K and L$_{1,2,3}$ edges of
chlorine. Our calculations, which incorporate temperature effects through
snapshots from classical molecular dynamics simulations, are shown to reproduce
the experimental trends for L edges of the species on ice surfaces, with
respect to changes in temperature as well as the decrease in core binding
energies in Cl$^{-}$ with respect to HCl. Finally, we find that in contrast to
the L edges, we strongly underestimate the environmental effects on the K
edges. We trace this behavior to the inability of the embedding potential
obtained with the FDE approach to faithfully reproduce the Kohn-Sham potential
of the analogous DFT calculation on the whole (supermolecular) system, and
provide an ad hoc correction to the CVS-EOM-IP-CCSD energies, based on
ground-state DFT calculations, that yields binding energies with similar
accuracy to that observed for the L edges.

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The categories of this paper are: hep-ex
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The categories of this paper are: nucl-th
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The categories of this paper are: dg-ga
10
The categories of this paper are: q-bio
33
The categories of this paper are: plasm-ph
34
The categories of this paper are: chem-ph
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The categories of this paper are: gr-qc
26
The categories of this paper are: bayes-an
1
The categories of this paper are: cs
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The categories of this paper are: eess
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The categories of this paper are: chao-dyn
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The categories of this paper are: comp-gas
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The categories of this paper are: ao-sci
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The categories of this paper are: patt-sol
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The categories of this paper are: solv-int
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The categories of this paper are: q-fin