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Intermolecular interaction potentials of the methane dimer from the local density approximation
Chen, XR; Bai, YL; Zhu, J; Yang, XD
Corresponding AuthorChen, XR(xrchen@126.com)
2004-03-01
Source PublicationPHYSICAL REVIEW A
ISSN1050-2947
Volume69Issue:3Pages:3
AbstractThe 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.
DOI10.1103/PhysRevA.69.034701
Indexed BySCI
Language英语
WOS Research AreaOptics ; Physics
WOS SubjectOptics ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000220605200119
PublisherAMERICAN PHYSICAL SOC
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81580
Corresponding AuthorChen, XR
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
3.Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan
4.Yibin Univ, Dept Sci & Technol Eelectron Informat, Yibin 644000, Peoples R China
Recommended Citation
GB/T 7714
Chen, XR,Bai, YL,Zhu, J,et al. Intermolecular interaction potentials of the methane dimer from the local density approximation[J]. PHYSICAL REVIEW A,2004,69(3):3.
APA Chen, XR,Bai, YL,Zhu, J,&Yang, XD.(2004).Intermolecular interaction potentials of the methane dimer from the local density approximation.PHYSICAL REVIEW A,69(3),3.
MLA Chen, XR,et al."Intermolecular interaction potentials of the methane dimer from the local density approximation".PHYSICAL REVIEW A 69.3(2004):3.
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