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  1. A500 情報学部/情報学研究科・情報文化学部・情報科学研究科
  2. A500a 雑誌掲載論文
  3. 学術雑誌

A model electronic Hamiltonian to describe low-lying d–d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]^2+

http://hdl.handle.net/2237/00033913
9a566681-b598-4c67-be35-ec3fee7493fc
名前 / ファイル ライセンス アクション
manuscript.pdf manuscript (1.6 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2021-02-19
タイトル
タイトル A model electronic Hamiltonian to describe low-lying d–d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]^2+
著者 Iuchi, Satoru

× Iuchi, Satoru

WEKO 104258

Iuchi, Satoru

Search repository
Koga, Nobuaki

× Koga, Nobuaki

WEKO 104259

Koga, Nobuaki

Search repository
権利
権利情報 "This is the peer reviewed version of the following article: [Iuchi, S, Koga, N. A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+. J Comput Chem. 2021; 42: 166–179. https://doi.org/10.1002/jcc.26444]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions."
キーワード
主題Scheme Other
主題 excited states
キーワード
主題Scheme Other
主題 iron polypyridyl complex
キーワード
主題Scheme Other
主題 MLCT
キーワード
主題Scheme Other
主題 model Hamiltonian
キーワード
主題Scheme Other
主題 spin–orbit coupling
抄録
内容記述 A simple practical method to compute both d–d and metal‐to‐ligand charge‐transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d–d excited states of [Fe(bpy)3]^2+ is extended to deal with low‐lying MLCT excited states simultaneously by including the MLCT electronic configurations into the basis functions of the model Hamiltonian. As a first attempt, parameters in the model Hamiltonian matrix elements are determined by using density functional theory (DFT) and time‐dependent (TD‐)DFT calculation results as benchmarks. To examine the performance of the model Hamiltonian, the potential energy curves along the interpolation between the lowest singlet and quintet state structures are compared to those from the (TD‐)DFT calculations and to those from CASPT2 calculations in literature. The electronic absorption spectrum computed through molecular dynamics simulation is compared to the experimental spectrum. The spin‐orbit couplings at the ground state structure are also compared to those from wavefunction‐based ab initio electronic structure calculations. The results indicate that the constructed model Hamiltonian provides reasonable information on both the low‐lying d–d and MLCT excited states of [Fe(bpy)3]^2+.
内容記述タイプ Abstract
内容記述
内容記述 ファイル公開:2022-01-30
内容記述タイプ Other
出版者
出版者 Wiley
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
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1002/jcc.26444
ISSN(print)
収録物識別子タイプ ISSN
収録物識別子 0192-8651
書誌情報 Journal of Computational Chemistry

巻 42, 号 3, p. 166-179, 発行日 2020-01-30
著者版フラグ
値 author
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