Iterative Atomic Charge Partitioning of Valence Electron Density

Iterative Atomic Charge Partitioning of Valence Electron Density

© 2019 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 40(2019), 7 vom: 15. März, Seite 875-884
1. Verfasser: Vyboishchikov, Sergei F (VerfasserIn)
Weitere Verfasser: Voityuk, Alexander A
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2019
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article atomic charges electron density population analysis
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520 |a 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 cA r2n-2 exp(-αA r), where αA is a fixed parameter and cA is determined iteratively. The parameters αA 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 
650 4 |a Journal Article 
650 4 |a atomic charges 
650 4 |a electron density 
650 4 |a population analysis 
700 1 |a Voityuk, Alexander A  |e verfasserin  |4 aut 
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