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dc.contributor.author | Minezawa, Noriyuki | en |
dc.contributor.alternative | 嶺澤, 範行 | ja |
dc.date.accessioned | 2014-07-18T08:02:03Z | - |
dc.date.available | 2014-07-18T08:02:03Z | - |
dc.date.issued | 2014-07-21 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/2433/189097 | - |
dc.description.abstract | State-specific solvation for constructing excited-state free energy surfaces in solution is discussed within the framework of reference interaction site model/time-dependent density functional theory. The self-consistency between the solute electron density and solvation structure is achieved using the linear-response free energy approach. The proposed method is applied to the intramolecular charge-transfer (ICT) state formation of 4-(N-pyrrolo)benzonitrile. The linear-response solvation method underestimates the ICT state severely, and the calculation predicts erroneously that the reaction is endergonic. Therefore, it is essential to apply the state-specific method when the transition density fails in describing the solute–solvent interaction upon excitation. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | en |
dc.rights | © 2014 Elsevier B.V. | en |
dc.rights | 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。 | ja |
dc.rights | This is not the published version. Please cite only the published version. | en |
dc.title | State-specific solvation effect on the intramolecular charge transfer reaction in solution: A linear-response free energy TDDFT method | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.jtitle | Chemical Physics Letters | en |
dc.identifier.volume | 608 | - |
dc.identifier.spage | 140 | - |
dc.identifier.epage | 144 | - |
dc.relation.doi | 10.1016/j.cplett.2014.05.104 | - |
dc.textversion | author | - |
dcterms.accessRights | open access | - |
出現コレクション: | 学術雑誌掲載論文等 |
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