Comparison of ab initio Hartree-Fock and Kohn-Sham orbitals in the calculation of atomic charge, bond index, and valence

Journal of Physical Chemistry A

Volumn 104, Issue 44, 2000, Pages 9953-9963

  Ka, Tapas ^a,d   Ángyán, János G ^b   Sannigrahi, A B ^c  

^a SOUTHERN ILLINOIS UNIVERSITY   (United States)

^b NANCY UNIVERSITÉ   (France)

^c INDIAN INSTITUTE OF TECHNOLOGY   (India)

^d UTAH STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR PHYSICS; MOLECULAR STRUCTURE;

ATOMIC CHARGE; BOND INDICES; HARTREE-FOCK ORBITAL METHOD; KOHN-SHAME ORBITAL METHOD;

PHYSICAL CHEMISTRY;

EID: 18244424506     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0008694     Document Type: Article

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