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

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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Veröffentlicht in:Journal of physics. Conference series 2014-01, Vol.488, p.1-1
Hauptverfasser: Ning, Chuangang, Miao, Yurun, Deng, Jingkang, Zhu, Jingsheng
Format: Artikel
Sprache:eng
Schlagworte:
Methane
Orbitals
Spectroscopy
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Zusammenfassung: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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/488/5/052026