Molecular electronegativity in density functional theory (I). Direct calculation of atomic charges in a molecule via electronegativity equalization principle

Science in China (Scientia Sinica) Series B

Volumn 38, Issue 5, 1995, Pages 521-528

  Yang, Zhongzhi ^a   Shen, Erzhong ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

charge distribution in a big molecule; density functional theory; electronegativity equalization principle; harmonic molecular electronegativity

Indexed keywords

EID: 58149319185     PISSN: 1001652X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (17)