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Citation: Li Wei, Qu Jun-Yan, Zhao Xin-Sheng. Ab initio Investigation on the Potential Energy Surface of [He₃H]^＋[J]. Acta Physico-Chimica Sinica, ;2003, 19(08): 751-756. doi: 10.3866/PKU.WHXB20030816 shu

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

1.
State Key Laboratory of Molecular Dynamic and Stable Structures, Institute of Physical Chemistry, Peking University, Beijing　100871

Received Date: 25 February 2003
Available Online: 15 August 2003

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
- [He₃H]^＋;[He₄H]^＋;Ab initio calculation;Stable configuration;Three-body interaction
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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