Potential energy surfaces for low-lying electronic states of SO2

被引：0
|
作者：
LI Anyang1
2. Institute of Modern Physics
机构：
来源：
Science China Chemistry | 2006年 / 04期
关键词：
cross of PES; MRPT2; SO2 (sulfur dioxide);
D O I：
暂无
中图分类号：
O613.72 [硅Si];
学科分类号：
070301 ; 081704 ;
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.
引用
收藏
页码：289 / 295
页数：7
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