Ab initio study for the intermolecular interaction potential surface of Ar-N2 complex

被引：0
作者：
J. Zhu
Y.-P. Lu
X.-R. Chen
Y. Cheng
机构：
[1] Institute of Atomic and Molecular Physics,
[2] Sichuan University,undefined
[3] International Centre for Materials Physics,undefined
[4] Chinese Academy of Sciences,undefined
来源：
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics | 2005年 / 33卷
关键词：
Interaction Potential; Minimum Distance; Intermolecular Interaction; Quantum Computing; Potential Surface;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The intermolecular interaction potentials of van der Waals Ar-N2 complex have been studied by ab initio calculations using the single and double excitation coupled cluster [CCSD(T)] theory with perturbative triples correction. The full counterpoise method is applied to correct the basis set superposition error (BSSE). It is found that the T-shaped structure is the most stable conformation with the well depth De of 12.40 meV at the minimum distance Rm of 3.70 Å. The calculated anisotropic values for ΔRm, ΔR0 and ΔDe are 0.56 Å, 0.54 Å and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments.
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页码：43 / 48
页数：5
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