Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (08): 751-756.doi: 10.3866/PKU.WHXB20030816

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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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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