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On non-negativity of Fukui function indices.
- Source :
-
Journal of Chemical Physics . 5/1/1999, Vol. 110 Issue 17, p8236. 10p. 9 Diagrams, 8 Charts. - Publication Year :
- 1999
-
Abstract
- Analyzes the factors which cause Fukui function indices to be negative, when evaluated in condensed form through crude finite difference approximation. Inability to take care of the relaxation effect and improper charge partitioning techniques; Discussion of advantages 'stockholders' charge partitioning over other kinds of partitioning techniques.
- Subjects :
- *FINITE differences
*CHARGE exchange
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 110
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4262557
- Full Text :
- https://doi.org/10.1063/1.478792