This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low...This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10604022 and 60278009)
文摘This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.
