1. A theoretical study on S-loss photodissociation of the ion
- Author
-
Chang, Hai-Bo and Huang, Ming-Bao
- Subjects
- *
PHOTODISSOCIATION , *QUANTUM perturbations , *POTENTIAL energy surfaces , *REACTION mechanisms (Chemistry) , *SELF-consistent field theory , *ENERGY levels (Quantum mechanics) , *CHEMICAL processes - Abstract
Abstract: The CASPT2 potential energy curves for S-loss dissociation from the X2Πg, A2Πu, , , 14Σ−, 14Π, 12Σ−, and 24Σ− states of the ion were calculated. A conical intersection point between the and potential energy surfaces was found. At the CASSCF level we located the minimum energy crossing points (MECPs) for the X2Πg/14Σ−, A2Πu/14Σ−, /14Σ−, /14Σ−, A2Πu/12Σ−, and /12Σ− state-pairs and calculated spin–orbit coupling values. MECP for the /12Σ− state-pair was not found. We suggest photodissociation processes via A2Πu and . Photodissociation mechanisms via A2Πu, , and proposed in the previous experimental studies are discussed. [Copyright &y& Elsevier]
- Published
- 2009
- Full Text
- View/download PDF