高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (4): 630.

• 研究简报 • 上一篇    下一篇

高级从头计算法精确研究基态He和Li原子间的相互作用势

王一波   

  1. 贵州大学化学系, 贵阳 550025
  • 收稿日期:1995-04-08 出版日期:1996-04-24 发布日期:1996-04-24
  • 通讯作者: 王一波,男,32岁,教授.
  • 作者简介:王一波,男,32岁,教授.
  • 基金资助:

    国家教育委员会优秀年轻教师基金;贵州省科委和教委自然科学基金

An Accurate Ab Initio Calculation on Potential of the Ground States of the He and Li Atoms

WANGG Yi-Bo   

  1. Department of Chemistry, Guizhou University, Guiyang 550025
  • Received:1995-04-08 Online:1996-04-24 Published:1996-04-24

PDF (PC)

关键词: HeLi, 弱相互作用势, MP4SDTQ, QCISD(T), CCSD(T)

Abstract: Potential energy curves of the ground state of the He-Li system are determined byusing efficient basis set 6-311++G(3df,3pd)augmented with midbond functions{3s3p3d2f}at the MP4SDTQ,QCISD(T)and CCSD(T)levels.The full counterpoise(FCP)method is applied for the BSSEcorrection.Our calculations indicate a well depth of about(7.0±0.4)×10-6 a.u.at the around re= 11.6 a.u.The results are in very goodagreement with Das and Wahl′s MCSCFvalues, but differ in the experimentally determinedmodel potentials for well.depth deduced by Dehmer and Wharton.

Key words: HeLi, Weak interaction potential, MP4SDTQ, QCISD(T), CCSD(T)

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