Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374747 | Chemical Physics | 2011 | 6 Pages |
Abstract
⺠The five lowest electronic states of Cao have been determined ab initio at a high level of accuracy. ⺠Large active space, core-valence correlation and configuration interaction are required. ⺠The multi-configurational nature of the electronic ground state is confirmed as well as its monovalent and divalent ionic nature using dipole moment analysis. ⺠These interacting potentials will serve for future obtention of spin-rovibronic levels.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hossain Khalil, Vincent Brites, Frédéric Le Quéré, Céline Léonard,