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Iterative Atomic Charge Partitioning of Valence Electron Density
Author(s) -
Vyboishchikov Sergei F.,
Voityuk Alexander A.
Publication year - 2019
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.25771
Subject(s) - valence electron , weighting , valence (chemistry) , dipole , charge density , electron , atomic charge , charge (physics) , chemistry , partial charge , electron density , atomic physics , computational chemistry , statistical physics , molecular physics , physics , molecule , quantum mechanics , acoustics
We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I‐ACP) , belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater‐type weighting factor c A r 2 n– 2 exp(– α A r ), where α A is a fixed parameter and c A is determined iteratively. The parameters α A were fitted for 17 main‐group elements. The I‐ACP scheme is shown to produce consistent, chemically meaningful atomic charges. Several stockholder‐type charge‐partitioning are compared. Extensive numerical tests demonstrate that in most cases, I‐ACP surpasses most other methods by reproducing more accurately molecular dipole moments. © 2018 Wiley Periodicals, Inc.