Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals

Journal of Molecular Modeling

Volumn 14, Issue 7, 2008, Pages 631-640

  Tiwari, Saumya ^a   Shukla, Pradeep K ^a   Mishra, Phool C ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Atomic orbital hybridization; Dipole moment; Hybridization displaced charges; Molecular electrostatic potential; Pointcharge distribution

Indexed keywords

HYDROGEN; HYDROXYL RADICAL; RADICAL;

ACCURACY; ARTICLE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRICITY; HYBRIDIZATION; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; SIMULATION; THEORY;

ELECTROSTATICS; INORGANIC CHEMICALS; MODELS, MOLECULAR;

EID: 44949088387     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0308-x     Document Type: Article

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