高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (4): 603.

• 论文 • 上一篇    下一篇

孪函数多电子基组在LiH分子方面的应用

王国力, 刘靖尧, 孙家锺   

  1. 吉林大学理论化学研究所、理论化学计算国家重点实验室, 长春, 130023
  • 收稿日期:1996-12-31 出版日期:1998-04-24 发布日期:1998-04-24
  • 通讯作者: 刘靖尧
  • 作者简介:王国力,男,29岁,博士.
  • 基金资助:

    国家自然科学基金

Application of Geminal N-Electron Basis Set to LiH Molecule

WANG Guo-Li, LIU Jing-Yao, SUN Chia-Chung   

  1. Institute of Theoretical Chemistry and National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1996-12-31 Online:1998-04-24 Published:1998-04-24

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被引次数

4

摘要： 选择从头算STO-6G基组,以孪函数Ⅳ电子基组计算LiH分子的基态(s=0)和激发态(s=1).结果表明,无需全部孪函数N电子基组,只要适当选择少数基组即可达到所需精度.

关键词: 辛群, 孪函数, N电子基组, LiH

Abstract: By means of the geminal N-electron basis set, the LiHmolecule is calculated, where the ab initio STO-6G basis set has been used. The calculated results show that for spin singlet and triplet states of LiHmolecule we can accurate the results via an adequate choice of a small number of the geminal N-electron bases without using the full geminal N-electron basis set.

Key words: Symplectic group, Geminal function, N-electron basis set, LiH

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