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使用完全活化空间自洽场(CASSCF)和多组态的二级微扰理论(CASPT2)方法,对C6H5CN+离子去CN的光解离反应进行了研究.计算了12B1,12A2,12B2,22B1和12A1电子态的去CN解离势能曲线.通过对渐近产物的能量、构型、电荷和自旋密度布居的分析,得出结论:12A1,12B1,12A2,22B1和12B2的解离产物分别为C6H 5+(X1A1)+CN(X2Σ+)(第1解离限),C6H 5+(13B1)+CN(X2Σ+)(第2解离限),C6H 5+(11A2)+CN(X2Σ+)(第3解离限),C6H 5+(11B1)+CN(X2Σ+)(第4解离限)和C6H 5+(X1A1)+CN(12Π)(第5解离限).
The photodissociation of C6H5CN + ions to CN was studied by using the fully activated space self-consistent field (CASSCF) and the multi-configuration second-order perturbation theory (CASPT2). The effects of 12B1,12A2,12B2,22B1 and 12A1 From the analysis of energy, configuration, charge and spin density population of asymptotic products, it is concluded that the dissociation products of 12A1, 12B1, 12A2, 22B1 and 12B2 are C6H 5+ (13B1) + CN (X2Σ +) (second dissociation limit), C6H 5+ (11A2) + CN (X2Σ + +) (Third dissociation limit), C6H5 + (11B1) + CN (X2Σ +) (fourth dissociation limit) and C6H5 + (X1A1) + CN (12Π) (fifth dissociation limit).