Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie, UMR 7614, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.
J Chem Phys. 2012 Oct 21;137(15):154304. doi: 10.1063/1.4757725.
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.
我们提出了准确的从头算势能面和众多低能态 HCl 的偶极跃迁矩,涵盖了很大的核间距范围。利用这些结果,我们计算了 HCl 的可见/紫外吸收光谱,涵盖了直到第一电离能的能量范围,以及第一离散电子跃迁的绝对光振荡器强度。将这些理论结果与现有的实验和理论数据进行了比较。最后,我们对 HCl 电子吸收光谱的完整峰进行了归属。我们的结果与现有的实验结果吻合良好。