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タイトル: | Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid |
著者: | Joutsuka, Tatsuya Ando, Koji |
著者名の別形: | 城塚, 達也 安藤, 耕司 |
キーワード: | Physical and Theoretical Chemistry |
発行日: | 6-Jan-2011 |
出版者: | American Chemical Society (ACS) |
誌名: | The Journal of Physical Chemistry A |
巻: | 115 |
号: | 5 |
開始ページ: | 678 |
終了ページ: | 684 |
抄録: | The molecular mechanisms in both vibrational relaxation and proton transfer (PT) associated with infrared (IR)-induced PT in a dilute hydrofluoric acid solution at ambient temperature are studied by molecular dynamics (MD) simulations with the multistate empirical valence bond model. To investigate the solvation dynamics, a collective solvent coordinate and its perpendicular bath modes are defined from the diabatic energy gap and their motions are examined by the generalized Langevin equation (GLE) formalism. The GLE analysis using the equilibrium MD simulation shows that the major solvent reorganizations in the PT are represented by the libration and hindered translation. In particular, the libration gives the stronger coupling to the solvent reorganization and the faster relaxation. The nonequilibrium MD simulation demonstrated that both the HF stretching vibration and the solvent reorganization relax on a similar time scale and thus compete in the PT. It also supported the “presolvation mechanism” for the PT in this system. |
著作権等: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'The Journal of Physical Chemistry A', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp108413p. 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/2433/217073 |
DOI(出版社版): | 10.1021/jp108413p |
PubMed ID: | 21210667 |
出現コレクション: | 学術雑誌掲載論文等 |
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