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J Chem Phys. 2012 Oct 21;137(15):154304. doi: 10.1063/1.4757725.

Ab initio study of low-lying excited states of HCl: accurate calculations of optical valence-shell excitations.

Author information

  • 1Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie, UMR 7614, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.

Erratum in

  • J Chem Phys. 2013 Jan 28;138(4):049901.

Abstract

We present accurate ab initio potential energy surfaces and dipole transition moments of numerous low-lying states of HCl in a large range of internuclear distances. Using these results, we computed the visible/ultra-violet absorption spectrum of HCl covering the energy range up to the first ionization potential and the absolute optical oscillator strengths for the first discrete electronic transitions. Comparison of these theoretical results is done with the available experimental and theoretical data. Finally, we present a complete peaks-attribution of the HCl electronic absorption spectrum. Our results are in good agreement with the available experimental results.

PMID:
23083162
[PubMed]
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