A theoretical study on S-loss photodissociation of the ion

The CASPT2 potential energy curves for S-loss dissociation from the X2Πg, A2Πu, B 2 Σ u + , C 2 Σ g + , 14Σ−, 14Π, 12Σ−, and 24Σ− states of the CS 2 + ion were calculated. A conical intersection point between the B 2 Σ u + and C 2 Σ g + potential energy surfaces was found. At the CASSCF level we located the minimum energy crossing points (MECPs) for the X2Πg/14Σ−, A2Πu/14Σ−, B 2 Σ u + /14Σ−, C 2 Σ g + /14Σ−, A2Πu/12Σ−, and B 2 Σ u + /12Σ− state-pairs and calculated spin–orbit coupling values. MECP for the C 2 Σ g + /12Σ− state-pair was not found. We suggest photodissociation processes via A2Πu and B 2 Σ u + . Photodissociation mechanisms via A2Πu, B 2 Σ u + , and C 2 Σ g + proposed in the previous experimental studies are discussed.