Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex

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	Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex
	J. Zhu; Y. P. Lu; X. R. Chen; Y. Cheng
	2005
发表期刊	European Physical Journal D
ISSN	1434-6060
卷号	33 期号:1 页码:43-48
摘要	The intermolecular interaction potentials of van der Waals Ar-N-2 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 D-e of 12.40 meV at the minimum distance R-m of 3.70 &ANGS;. The calculated anisotropic values for &UDelta; R-m, &UDelta; R-0 and &UDelta; D-e are 0.56 &ANGS;, 0.54 &ANGS; and 2.68 meV, respectively. Compared with those obtained by others, our calculated PES seems to be in better agreement with experiments.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhu, j (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Energy Surface Pair Potentials Moller-plesset Dimer Spectrum Quantum
URL	查看原文
WOS记录号	WOS:000228963100007
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35298
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Zhu,Y. P. Lu,X. R. Chen,et al. Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex[J]. European Physical Journal D,2005,33(1):43-48.
APA	J. Zhu,Y. P. Lu,X. R. Chen,&Y. Cheng.(2005).Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex.European Physical Journal D,33(1),43-48.
MLA	J. Zhu,et al."Ab initio study for the intermolecular interaction potential surface of Ar-N-2 complex".European Physical Journal D 33.1(2005):43-48.