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O-loss photodissociation of the OCS+ ion in the low-lying electronic states studied using multiconfiguration second-order perturbation theory

The CASPT2 potential energy curves (PECs) for O‐loss dissociation from the X2Π, A2Π, B2Σ+, C2Σ+, 14Σ−, 12Σ−, and 14Π states of the OCS+ ion were calculated. The PEC calculations indicate that X2Π, 14Σ−, 12Σ−, and 14Π correlate with CS+(X2Σ+) + O(3Pg); A2Π and B2Σ+ correlate with CS+(A2Π) + O(3Pg); a...

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Bibliographic Details
Published in:International journal of quantum chemistry 2011-11, Vol.111 (14), p.3578-3587
Main Authors: Dong, Hua, Chen, Bo-Zhen, Huang, Ming-Bao, Chang, Hai-Bo
Format: Article
Language:English
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Summary:The CASPT2 potential energy curves (PECs) for O‐loss dissociation from the X2Π, A2Π, B2Σ+, C2Σ+, 14Σ−, 12Σ−, and 14Π states of the OCS+ ion were calculated. The PEC calculations indicate that X2Π, 14Σ−, 12Σ−, and 14Π correlate with CS+(X2Σ+) + O(3Pg); A2Π and B2Σ+ correlate with CS+(A2Π) + O(3Pg); and C2Σ+ probably correlates with CS+(X2Σ+) + O(1Dg). The CASSCF minimum energy crossing point (MECP) calculations were performed for the C2Σ+/14Σ−, C2Σ+/14Π, A2Π/14Σ−, A2Π/12Σ−, A2Π/14Π, and B2Σ+/12Σ− state pairs and the spin‐obit couplings were calculated at the located MECPs. A conical intersection point between the B2Σ+ and C2Σ+ potential energy surfaces was found at the CASSCF level. Based on our calculations, seven O‐loss predissociation processes of the C2Σ+ state are suggested and an appearance potential value of 7.13 eV for the CS+ + O product group is predicted. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22903