The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory(MRPT2)with the basis set cc-pVTZ.The optimized geometri...The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory(MRPT2)with the basis set cc-pVTZ.The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations.The crossings and avoided crossings dis-played in the potential energy surfaces are expounded.展开更多
基金This work was supported by the National Natural Science Foundation of China(Grant No.20473060).
文摘The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory(MRPT2)with the basis set cc-pVTZ.The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations.The crossings and avoided crossings dis-played in the potential energy surfaces are expounded.
