物理化学学报 >> 2003, Vol. 19 >> Issue (08): 751-756.doi: 10.3866/PKU.WHXB20030816

研究论文 上一篇    下一篇

[He3H]＋分子基态势能面的从头计算研究

李巍;屈军艳;赵新生   

  1. 北京大学物理化学研究所，分子动态与稳态结构国家重点实验室,北京　100871
  • 收稿日期:2003-02-25 修回日期:2003-04-07 发布日期:2003-08-15
  • 通讯作者: 赵新生 E-mail:Zhaoxs@chem.pku.edu.cn

Ab initio Investigation on the Potential Energy Surface of [He3H]＋

Li Wei;Qu Jun-Yan;Zhao Xin-Sheng   

  1. State Key Laboratory of Molecular Dynamic and Stable Structures, Institute of Physical Chemistry, Peking University, Beijing　100871
  • Received:2003-02-25 Revised:2003-04-07 Published:2003-08-15
  • Contact: Zhao Xin-Sheng E-mail:Zhaoxs@chem.pku.edu.cn

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摘要： 使用CCSD(T)/aug-cc-pVTZ从头计算方法，对[He3H]＋分子的一些特殊构型的电子基态势能进行扫描，并以此为基础对三体相互作用势在惰性气体质子簇中的影响进行了讨论.结果表明即使在这样一个简单的体系中三体相互作用的影响都是不能忽略的.另一方面，在[He3H]＋分子稳定构型附近仅将势能展开至三体相互作用项便可提供较精确的相互作用信息，但在强排斥区域更高阶作用的影响变得越来越突出.本文同时讨论了[He4H]＋的稳态结构. [He3H]＋与[He4H]＋的稳态结构表明,[HenH]＋簇中存在着一个[He2H]＋核.

关键词: [He3H]＋, [He4H]＋, 从头计算, 稳定构型, 三体相互作用

Abstract: By scanning some special configurations on the ground state potential energy surface of [He3H]＋ molecule with the CCSD(T)/aug-cc-pVTZ method, the influence of three-body interaction in the traditional many-body expansion is discussed. It is found that to describe the potential even in such a simple system the inclusion of three-body interaction is necessary. On the other hand, around the stable structures the potential expansion up to three-body interaction is fairly accurate, even though the error grows up in the repulsive region. The equilibrium geometries of [He4H]＋ are also investigated. It is shown that there exists a core of [He2H]＋ in the [HenH]＋ clusters. Fig.5 Tab.3 Ref.27

Key words: [He3H]＋, [He4H]＋, Ab initio calculation, Stable configuration, Three-body interaction