A scheme for calculating atomic charge distribution in large molecules based on density functional theory and electronegativity equalization

Journal of Molecular Structure: THEOCHEM

Volumn 312, Issue 2, 1994, Pages 167-173

  Yang, Zhong zhi ^a   Shen, Er zhong ^a   Wang, Lu hong ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85016549877     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(09)80029-8     Document Type: Article

References (18)

1. Electronegativity: The density functional viewpoint
2. Elementary properties of an energy functional of the first-order reduced density matrix
3. Electronegativity
4. Electrostatic effects in interactions between hard (soft) acids and bases