Force analysis by molecular orbitals - Partition of the Hellmann-Feynman force into one-electron orbital contributions

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 335-349

  Ishida, Toshimasa ^a   Ohno, Koichi ^b  

^a SHIZUOKA UNIVERSITY   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

Electrostatic force; Hellmann Feynman theorem; Internal coordinate; Molecular orbital; Photoelectron spectroscopy

Indexed keywords

ARTICLE; CHEMICAL BOND; IONIZATION; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; STATISTICAL MODEL; VIBRATION;

EID: 0033515416     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00448-5     Document Type: Article

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