Comparison of Dyson, Hartree-Fock, Kohn-Sham, natural, and natural-bond orbitals: electron momentum spectroscopy of CH sub(4)

The Dyson, Hartree-Fock, Kohn-Sham, natural, and natural-bond orbitals of methane (CH4) were compared with the experimental electron momentum distributions. The Dyson, Hartree-Fock, Kohn-Sham theories can present a direct concise interpretation and well reproduce the experimental results, but the na...

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Bibliographic Details
Published inJournal of physics. Conference series Vol. 488; p. 1
Main Authors Ning, Chuangang, Miao, Yurun, Deng, Jingkang, Zhu, Jingsheng
Format Journal Article
LanguageEnglish
Published 01.01.2014
Subjects
Methane
Orbitals
Spectroscopy
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Summary:The Dyson, Hartree-Fock, Kohn-Sham, natural, and natural-bond orbitals of methane (CH4) were compared with the experimental electron momentum distributions. The Dyson, Hartree-Fock, Kohn-Sham theories can present a direct concise interpretation and well reproduce the experimental results, but the natural-bond orbital cannot.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/488/5/052026