Ab initio MRD—CI study on H2S+. Dissociation correlation diagram for the à 2A1 and B̃2B2 electronic states
作者： Gerhard Hirsch , Pablo J. Bruna
DOI: 10.1016/0020-7381(80)80005-2
关键词: Dissociation (chemistry) 、 Ab initio 、 Avoided crossing 、 Electronic states 、 Atomic physics 、 Chemistry 、 Correlation
摘要: A correlation diagram for the first three doublet and lowest quartet electronic states of H2S+ (vertical intermediate regions as well dissociation products) is given on basis ab initio MRD—CI calculations. Deficiencies are apparent in a previous diagram, where an avoided crossing between two 2A′ essential participation 4B1 region) state were not taken into account. The scheme reported agreement with experimental results resolves queries recently raised by Eland this journal (31 (1979) 161).
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