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

被引：31
作者：
KORCHOWIEC, J
GERWENS, H
JUG, K
机构：
[1] Theoretische Chemie, Universität Hannover, D-30167 Hannover
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(94)00319-X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The concept of the relaxed Fukui function indices at 'atoms in molecules' resolution is introduced for a general partition of a molecular system 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 equilibrium. Finally, some illustrative examples comparing rigid and relaxed Fukui function indices are presented.
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页码：58 / 64
页数：7
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