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- Title
Ab initio study of low-lying excited states of HCl: accurate calculations of optical valence-shell excitations.
- Authors
Engin, Selma; Sisourat, Nicolas; Carniato, Stéphane
- 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.
- Publication
The Journal of chemical physics, 2012, Vol 137, Issue 15, p154304
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.4757725