Intermolecular interaction potentials of the methane dimer from the local density approximation

IMR OpenIR

	Intermolecular interaction potentials of the methane dimer from the local density approximation
	X. R. Chen; Y. L. Bai; J. Zhu; X. D. Yang
	2004
发表期刊	Physical Review A
ISSN	1050-2947
卷号	69 期号:3
摘要	The intermolecular interaction potentials of methane (CH4) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of CH4 dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the Moller-Plesset and coupled cluster methods by Tsuzuki and with the experimental data.
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. univ tsukuba, inst phys, tsukuba, ibaraki 3058571, japan. yibin univ, dept sci & technol eelectron informat, yibin 644000, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Ab-initio Calculations Der-waals Complexes Perturbation-theory Correlation-energy Electron-gas Moller-plesset Surface Pseudopotentials Carbon Forces
URL	查看原文
WOS记录号	WOS:000220605200119
引用统计	被引频次：9[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/321006/35329
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. R. Chen,Y. L. Bai,J. Zhu,et al. Intermolecular interaction potentials of the methane dimer from the local density approximation[J]. Physical Review A,2004,69(3).
APA	X. R. Chen,Y. L. Bai,J. Zhu,&X. D. Yang.(2004).Intermolecular interaction potentials of the methane dimer from the local density approximation.Physical Review A,69(3).
MLA	X. R. Chen,et al."Intermolecular interaction potentials of the methane dimer from the local density approximation".Physical Review A 69.3(2004).