Potential energy surfaces for low-lying electronic states of SO_2 被引量：1

Potential energy surfaces for low-lying electronic states of SO_2

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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. 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.

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》 SCIE EI CAS 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).

关键词 CROSS of PES MRPT2 SO2 (sulfur dioxide). cross of PES MRPT2 SO_2 (sulfur dioxide)

分类号 O613.72 [理学—无机化学]

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引证文献1

1LI AnYang1, HAN HuiXian2, SUO BingBing3, WANG YuBin3 & WEN ZhenYi3 1Institute of Computational Chemistry, Chongqing University of Post and Telecommunications, Chongqing 400065, China,2Department of Physics, Northwest University, Xi’ an 710069, China,3Institute of Modern Physics, Northwest University, Xi’ an 710069, China.A modified multi-reference second order perturbation theory[J].Science China Chemistry,2010,53(4):933-939. 被引量：2

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