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Free energy of solvation for the reference interaction site model: Critical comparison of expressions
http://hdl.handle.net/2237/7061
http://hdl.handle.net/2237/7061e2cff93c-159d-4ed1-b311-d784558bf88d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JChemPhys_115_3724.pdf (118.5 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 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 |
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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 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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 | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 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 |
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| 値 | application/pdf | |||||
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| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/7061 | |||||
| 識別子タイプ | HDL | |||||
