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Ultrafast Electronic Relaxation in Aqueous [Fe(bpy)3]^2+: A Surface Hopping Study
http://hdl.handle.net/2237/0002008081
http://hdl.handle.net/2237/000200808195f163ec-128e-423d-af56-f9d3b924ebd6
名前 / ファイル | ライセンス | アクション |
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JPCL2023v14p4225_RevMS_forRepository.pdf (1.1 MB)
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Item type | itemtype_ver1(1) | |||||||||
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公開日 | 2023-11-02 | |||||||||
タイトル | ||||||||||
タイトル | Ultrafast Electronic Relaxation in Aqueous [Fe(bpy)3]^2+: A Surface Hopping Study | |||||||||
言語 | en | |||||||||
著者 |
Iuchi, Satoru
× Iuchi, Satoru
× Koga, Nobuaki
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アクセス権 | ||||||||||
アクセス権 | embargoed access | |||||||||
アクセス権URI | http://purl.org/coar/access_right/c_f1cf | |||||||||
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 Letters], 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-AAXTJEWZJ24XEHTBDMCY].” | |||||||||
内容記述 | ||||||||||
内容記述 | Trajectory surface hopping simulations are performed to better understand the electronic relaxation dynamics of [Fe(bpy)3]^2+ in aqueous solution. Specifically, the ultrafast relaxation from the photoexcited singlet metal-to-ligand charge-transfer (MLCT) to the metastable quintet metal-centered (MC) states is simulated through the surface hopping method, where the MLCT and MC states of [Fe(bpy)3]^2+ in aqueous solution are computed by using a model electronic Hamiltonian developed previously. As a result, most of the trajectories are interpreted to show the sequential relaxation pathways via the triplet MC states, though some are the direct pathway from MLCT to the quintet MC states. Even though the triplet MC states are involved in the relaxation, the population transfer to the singlet MC ground state is very small, and the population of the quintet MC states reaches more than ∼96%, reasonably consistent with the unity quantum efficiency discussed experimentally. | |||||||||
言語 | en | |||||||||
内容記述タイプ | Abstract | |||||||||
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 | |||||||||
関連情報 | ||||||||||
関連タイプ | isVersionOf | |||||||||
識別子タイプ | DOI | |||||||||
関連識別子 | https://doi.org/10.1021/acs.jpclett.3c00686 | |||||||||
収録物識別子 | ||||||||||
収録物識別子タイプ | PISSN | |||||||||
収録物識別子 | 1948-7185 | |||||||||
書誌情報 |
en : The Journal of Physical Chemistry Letters 巻 14, 号 18, p. 4225-4232, 発行日 2023-05-11 |
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ファイル公開日 | ||||||||||
日付 | 2024-05-11 | |||||||||
日付タイプ | Available |