O‐loss photodissociation of the OCS+ ion in the low‐lying electronic states studied using multiconfiguration second‐order perturbation theory |
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| Authors: | Hua Dong Bo‐Zhen Chen Ming‐Bao Huang Hai‐Bo Chang |
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| Affiliation: | College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences, P. O. Box 4588, Beijing 100049, People's Republic of China |
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| Abstract: | 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 |
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| Keywords: | the OCS+ ion CASPT2 O‐loss photodissociation |
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