Potential energy surfaces for low-lying electronic states of SO2 Potential energy surfaces for low-lying electronic states of SO2

Potential energy surfaces for low-lying electronic states of SO2

  • 期刊名字:中国科学B辑
  • 文件大小:
  • 论文作者:LI Anyang,SUO Bing,WEN Zhenyi,
  • 作者单位:Shanxi Key Laboratory of Physico-inorganic Chemistry,Institute of Modern Physics
  • 更新时间:2022-11-29
  • 下载次数:
论文简介

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 displayed in the potential energy surfaces are expounded.

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