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  1. A500 情報学部/情報学研究科・情報文化学部・情報科学研究科
  2. A500a 雑誌掲載論文
  3. 学術雑誌

Free energy of solvation for the reference interaction site model: Critical comparison of expressions

http://hdl.handle.net/2237/7061
http://hdl.handle.net/2237/7061
e2cff93c-159d-4ed1-b311-d784558bf88d
名前 / ファイル ライセンス アクション
JChemPhys_115_3724.pdf JChemPhys_115_3724.pdf (118.5 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2006-10-25
タイトル
タイトル Free energy of solvation for the reference interaction site model: Critical comparison of expressions
言語 en
著者 Ten-no, Seiichiro

× Ten-no, Seiichiro

WEKO 14055

en Ten-no, Seiichiro

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 Copyright (2001) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述 We investigate expressions of excess chemical potential in the reference interaction site model (RISM) integral equation theory. In addition to the previous expressions from the Gaussian density fluctuation theory and from the extended RISM (XRISM) theory, we examine a new free energy functional from the distributed partial wave expansion of molecular correlation functions, using the embedded site model and alcohols with different parameter sets. The results clearly show that the free energy of solvation in the XRISM theory includes a serious error, which is related to the number of interaction sites and the geometry of a solute molecule.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 American Institute of Physics
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.1389851
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 115, 号 8, p. 3724-3731, 発行日 2001-08-22
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/7061
識別子タイプ HDL
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