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Atoms‐in‐molecules partitioning of a molecular density
Author(s) -
Cedillo Andrés,
Chattaraj Pratim K.,
Parr Robert G.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:1<403::aid-qua40>3.0.co;2-9
Subject(s) - hsab theory , molecule , chemistry , computational chemistry , minification , set (abstract data type) , fragment (logic) , statistical physics , physics , mathematics , algorithm , computer science , mathematical optimization , organic chemistry , programming language
An atoms‐in‐a‐molecule partitioning procedure, based on the minimization of the molecular grand potential, is presented. The fragments in the molecule are obtained from a set of integral operators that project the total density into its components, with the sum of the fragment densities equal to the molecular density. The hard and soft acids and bases (HSAB) principle is analyzed generalizing a previous proof to the case where the external potentials change. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 403–407, 2000