The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
作者： Troy Van Voorhis , Tim Kowalczyk , Benjamin Kaduk , Lee-Ping Wang , Chiao-Lun Cheng
DOI: 10.1146/ANNUREV.PHYSCHEM.012809.103324
关键词: Diabatic 、 Atomic physics 、 Classical mechanics 、 Valence bond theory 、 Context (language use) 、 Electron transfer 、 Molecular dynamics 、 Potential energy 、 Reaction dynamics 、 Chemistry 、 Density functional theory
摘要: … The review closes with a brief summary of the challenges and prospects for the further … First, one performs several long molecular dynamics trajectories for each diabatic state in the …
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