Ab initio configuration interaction study of the low-lying 1Sigma+ electronic states of LiCl |
| |
Authors: | Weck P F Kirby K Stancil P C |
| |
Affiliation: | Department of Physics and Astronomy and Center for Simulational Physics, The University of Georgia, Athens, Georgia 30602-2451, USA. weck@physast.uga.edu |
| |
Abstract: | Ab initio configuration interaction calculations have been performed for the X 1Sigma+ and B 1Sigma+ electronic states of LiCl. Potential energy curves, dipole moment functions, and dipole transition moments have been computed for internuclear distances between R = 2.5a0 and 50a0. Single- and double-excitation configuration interaction wave functions were constructed using molecular orbitals obtained from a two-state averaged multiconfiguration self-consistent-field calculation. This procedure yielded an accurate energy splitting between the covalent and ionic separated-atom limits. The calculated avoided crossing of the X and B state curves occurs at R = 16.2a0, in close agreement with previous calculations using a semiempirical covalent-ionic resonance model. X 1Sigma+ state spectroscopic constants are in excellent agreement with experimental values. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|