Premium
Bond fukui indices: Comparison of frozen molecular orbital and finite differences through mulliken populations
Author(s) -
Bultinck Patrick,
Damme Sofie,
Cedillo Andrés
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23405
Subject(s) - fukui function , computational chemistry , ab initio , chemistry , mulliken population analysis , density matrix , molecule , atom (system on chip) , molecular orbital , statistical physics , density functional theory , molecular physics , physics , quantum mechanics , organic chemistry , biochemistry , electrophile , computer science , quantum , embedded system , catalysis
Bond Fukui functions and matrices are introduced for ab initio levels of theory using a Mulliken atoms in molecules model. It is shown how these indices may be obtained from first‐order density matrix derivatives without need for going to second‐order density matrices as in a previous work. The importance of taking into account the nonorthogonality of the basis in ab initio calculations is shown, contrasting the present results with previous work based on Hückel theory. It is shown how the extension of Fukui functions to Fukui matrices allows getting more insight into the nature of bond Fukui functions. All presently introduced indices respect the necessary normalization conditions and include the classical single atom condensed Fukui functions. © 2013 Wiley Periodicals, Inc.