Potential energy surfaces for low-lying electronic states of SO_2  

作　　者：LI Anyang1, SUO Bing2, WEN Zhenyi2 & WANG Yubin2 1. Shanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, Northwest University, Xi’an 710069, China 2. Institute of Modern Physics, Northwest University, Xi’an 710069, China 

出　　处：《Science China Chemistry》2006年第4期289-295,共7页中国科学（化学英文版）

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No.20473060).

摘　　要：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.The potential energy surfaces for the nine low-lying electronic states ofSO_2 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 thesestates are in good agreement with experiments and previous calculations. The crossings and avoidedcrossings displayed in the potential energy surfaces are expounded.

关 键 词：CROSS of PES  MRPT2  SO2 (sulfur dioxide). 

分 类 号：O613.72[理学—无机化学]