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

作者：Engin Selma^*; Sisourat Nicolas; Carniato Stephane

来源：Journal of Chemical Physics, 2012, 137(15): 154304.

DOI：10.1063/1.4757725

• ab initio calculations
• bond lengths
• excited states
• hydrogen compounds
• ionisation potential
• oscillator strengths
• potential energy surfaces
• transition moments
• ultraviolet spectra
• visible spectra

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.

• 出版日期2012-10-21