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采用考虑了旋轨耦合的从头算方法计算研究了C3H7Br的光解.计算了C3H7Br分子的若干电子态的垂直激发能.用MS-CASPT2/CASSI-SO方法计算了C3H7Br分子C—Br解离的势能曲线.根据计算结果清晰地指认了C3H7Br分子的解离通道:C3H7+Br(2P3/2)和C3H7+Br*(2P1/2).
The photodissociation of C3H7Br was studied by ab initio method which considered the coupling of spin-and-orbit. The vertical excitation energies of several electronic states of C3H7Br molecule were calculated. The C-Br dissociation of C3H7Br molecule was calculated by MS-CASPT2 / CASSI- Potential energy curves The C3H7Br dissociation channels are clearly identified according to the calculations: C3H7 + Br (2P3 / 2) and C3H7 + Br * (2P1 / 2).