Potential energy surfaces for low-lying electronic states of SO2

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作者
LI Anyang1
2. Institute of Modern Physics
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关键词
cross of PES; MRPT2; SO2 (sulfur dioxide);
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中图分类号
O613.72 [硅Si];
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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.
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页码:289 / 295
页数:7
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