A theoretical study on S-loss photodissociation of the CS2 ion

作者：Chang Hai Bo; Huang Ming Bao^*

来源：Chemical Physics Letters, 2009, 478(4-6): 139-143.

DOI：10.1016/j.cplett.2009.07.074

The CASPT2 potential energy curves for S-loss dissociation from the X-2 Pi(g), A(2)Pi(u), B-2 Sigma( )(u), C-2 Sigma( )(g), 1(4)Sigma, 1(4)Pi, 1(2)Sigma, and 2(4)Sigma states of the CS2 ion were calculated. A conical intersection point between the B-2 Sigma( )(u) and C-2 Sigma( )(g) potential energy surfaces was found. At the CASSCF level we located the minimum energy crossing points (MECPs) for the X-2 Pi(g)/1(4)Sigma, A(2)Pi(u)/1(4)Sigma, B-2 Sigma( )(u)/1(4)Sigma, C-2 Sigma( )(g)/1(4)Sigma, A(2)Pi(u)/1(2)Sigma, and B-2 Sigma( )(u)/1(2)Sigma state-pairs and calculated spin-orbit coupling values. MECP for the C-2 Sigma( )(g)/1(2)Sigma state-pair was not found. We suggest photodissociation processes via A(2)Pi(u) and B-2 Sigma( )(u). Photodissociation mechanisms via A(2)Pi(u), B-2 Sigma( )(u), and C-2 Sigma( )(g) proposed in the previous experimental studies are discussed.

• 出版日期2009-8-27
• 单位中国科学院