Ab initio interpretation of Hund's rule for the methylene molecule: Variational optimization of its molecular geometries and energy component analysis

International Journal of Quantum Chemistry

Volumn 108, Issue 4, 2008, Pages 731-743

  Maruyama, Youhei ^a   Hongo, Kenta ^a   Tachikawa, Masanori ^b   Kawazoe, Yoshiyuki ^a   Yasuhara, Hiroshi ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

Correlation; Hund's rule; Methylene molecule; Virial theorem

Indexed keywords

CORRELATION METHODS; GROUND STATE; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; THEOREM PROVING;

ELECTRON-ELECTRON REPULSION ENERGY; HUND'S RULE; METHYLENE MOLECULES;

HYDROCARBONS;

EID: 38449100253     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21541     Document Type: Article

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