RELAXED FUKUI FUNCTION INDEXES AND THEIR APPLICATION TO CHEMICAL-REACTIVITY PROBLEMS

Authors
KORCHOWIEC J GERWENS H JUG K
Citation
J. Korchowiec et al., RELAXED FUKUI FUNCTION INDEXES AND THEIR APPLICATION TO CHEMICAL-REACTIVITY PROBLEMS, Chemical physics letters, 222(1-2), 1994, pp. 58-64
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
222
Issue
1-2
Year of publication
1994
Pages
58 - 64
Database
ISI
SICI code
0009-2614(1994)222:1-2<58:RFFIAT>2.0.ZU;2-G
Abstract
The concept of the relaxed Fukui function indices at 'atoms in molecul es' resolution is introduced for a general partition of a molecular sy stem into closed subsystems and the corresponding combination formulae are derived. It is shown that for such defined quantities the charge transfer energy does not depend on the way the system reaches equilibr ium. Finally, some illustrative examples comparing rigid and relaxed F ukui function indices are presented.