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On non-negativity of Fukui function indices. II.
- Source :
- Journal of Chemical Physics; 7/22/2000, Vol. 113 Issue 4
- Publication Year :
- 2000
-
Abstract
- In this article we have tried to critically analyze the factors which cause the condensed Fukui function (FF) indices [f(r)] to attain a negative value in some cases. The evaluation of condensed FF indices needs finite-difference approximation to the electronic charge densities, and the finite-difference approximation needs partitioning of the electronic charge to the constituent atoms. In a previous article [J. Chem. Phys. 110, 8236 (1999)] we have argued that the probable factors, which cause the FF indices to appear negative in some cases, may be (i) the improper charge partitioning techniques adopted to evaluate f(r); (ii) large change in the electron number (ΔN=1) when f(r) is evaluated in condensed form using the finite-difference approximation. In this article we want to focus more on the first factor. The present study shows through pictorial as well as numerical demonstrations of the charge-density difference [ρ[sub neutral](r¯)-ρ[sub cation](r¯) and ρ[sub anion](r¯)-ρ[sub neutral](r¯)] plots, how the negative condensed FF value appears with the use of improper charge partitioning and how the use of Hirshfeld partitioning can solve this problem. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- DENSITY functionals
ELECTRON distribution
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 113
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4412472
- Full Text :
- https://doi.org/10.1063/1.481927