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Title: Including charge penetration effects into the ESP derived partial charge operator
Authors: Nakano, Hiroshi  kyouindb  KAKEN_id
Yamamoto, Takeshi  kyouindb  KAKEN_id
Author's alias: 山本, 武志
Issue Date: Sep-2012
Publisher: Elsevier B.V.
Journal title: Chemical Physics Letters
Volume: 546
Issue: 12
Start page: 80
End page: 85
Abstract: Electrostatic potential (ESP) derived partial charge provides a useful tool for describing intermolecular electrostatic (ES) interactions. One can also devise a corresponding charge "operator" that generates partial charge upon taking the expectation value over molecular wavefunctions. While the ESP charge operator has been utilized in various QM/MM(-type) calculations, it has the drawback that short-range ES interactions are overestimated due to the neglect of charge penetration effects. Here, we develop a screened version of the ESP charge operator that includes penetration effects at short range and thereby improve its accuracy. Numerical tests are performed for typical ions in aqueous solution.
Rights: © 2012 Elsevier B.V.
This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
URI: http://hdl.handle.net/2433/160033
DOI(Published Version): 10.1016/j.cplett.2012.07.046
Appears in Collections:Journal Articles

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