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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation

http://hdl.handle.net/2237/00030876
http://hdl.handle.net/2237/00030876
24988058-6739-4c63-883e-84b3e0ef2cb4
名前 / ファイル ライセンス アクション
Hole-JPCB-R2-ver70.pdf Hole-JPCB-R2-ver70 (8.2 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2019-11-14
タイトル
タイトル Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation
言語 en
著者 Yamaguchi, Tsuyoshi

× Yamaguchi, Tsuyoshi

WEKO 94161

en Yamaguchi, Tsuyoshi

Search repository
Yoshida, Norio

× Yoshida, Norio

WEKO 94162

en Yoshida, Norio

Search repository
Nishiyama, Katsura

× Nishiyama, Katsura

WEKO 94163

en Nishiyama, Katsura

Search repository
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 “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-IDuStv5xTnhGrbp39eyC].”
抄録
内容記述 Solvation dynamics is used to monitor the time-dependent fluctuation of solvents, which plays an essential role in chemical reactions in solution. Transient hole-burning spectroscopy, in which a ground-state depletion (hole) formed by a laser pulse is observed, can be used to monitor solvation dynamics. Previous experiments demonstrated that the hole bandwidth relaxes an order of magnitude slower than the hole peak shift in organic solute–solvent systems. However, the detailed mechanisms behind this are still unclear. In this study, we developed a methodology to calculate transient hole spectra using equilibrium molecular dynamics simulation, in which a series of time-dependent system ensembles is accumulated to derive the appropriate dynamic properties. The simulated transient hole spectra adequately reproduced previous spectroscopic results. The different hole bandwidth and peak shift dynamics are ascribed to a non-Gaussian property or anharmonicity of the free energy profile with respect to the solvation coordinate.
言語 en
内容記述タイプ Abstract
内容記述
内容記述 ファイル公開:2020-08-15
言語 ja
内容記述タイプ Other
出版者
言語 en
出版者 ACS Publications
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 AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpcb.9b04711
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 1520-6106
書誌情報 en : The Journal of Physical Chemistry B

巻 123, 号 32, p. 7036-7042, 発行日 2019-08-15
著者版フラグ
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