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j.cplett.2014.05.104.pdf | 523.37 kB | Adobe PDF | 見る/開く |
タイトル: | State-specific solvation effect on the intramolecular charge transfer reaction in solution: A linear-response free energy TDDFT method |
著者: | Minezawa, Noriyuki |
著者名の別形: | 嶺澤, 範行 |
発行日: | 21-Jul-2014 |
出版者: | Elsevier B.V. |
誌名: | Chemical Physics Letters |
巻: | 608 |
開始ページ: | 140 |
終了ページ: | 144 |
抄録: | 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. |
著作権等: | © 2014 Elsevier B.V. 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。 This is not the published version. Please cite only the published version. |
URI: | http://hdl.handle.net/2433/189097 |
DOI(出版社版): | 10.1016/j.cplett.2014.05.104 |
出現コレクション: | 学術雑誌掲載論文等 |
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