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CASSCF and CASPT2 Study on O- and Cl-Loss Predissociation Mechanisms of OClO ( A 2 A 2 )

✍ Scribed by Meng, Qingyong; Huang, Ming-Bao


Book ID
125951665
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
990 KB
Volume
115
Category
Article
ISSN
1089-5639

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## Abstract Using the complete active space self‐consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^βˆ’^ anion were calculated, respectively. Taking the further correlation effects into account, the seco