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题名: Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
作者: Ren, Haisheng3, 4; Provorse, Makenzie R.3, 4, 5; Bao, Peng2; Qu, Zexing1; Gao, Jiali1, 3, 4
刊名: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
发表日期: 2016-06-16
卷: 7, 期:12, 页:2286-2293
收录类别: SCI
英文摘要: Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35580
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
3.Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA
4.Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
5.Univ Calif Merced, Chem & Chem Biol, Merced, CA 95343 USA
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