Relaxed Fukui function indices and their application to chemical reactivity problems

Autor:	K. Jug, H. Gerwens, J. Korchowiec
Rok vydání:	1994
Předmět:	Computational chemistry Chemistry Energy transfer Atoms in molecules General Physics and Astronomy Partition (number theory) Statistical physics Physical and Theoretical Chemistry Fukui function
Zdroj:	Chemical Physics Letters. 222:58-64
ISSN:	0009-2614
DOI:	10.1016/0009-2614(94)00319-x
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c2cd3532f0e77b7b6aba6e0d8c21c0e1 https://doi.org/10.1016/0009-2614(94)00319-x Zobrazit plný text záznamu