The diabatic picture of electron transfer, reaction barriers and molecular dynamics
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VanVoorhisWu10.pdf
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Author(s)
Van Voorhis, Troy
Kowalczyk, Timothy Daniel
Kaduk, Benjamin James
Wang, Lee-Ping
Cheng, Chiao-Lun
Wu, Qin
Date Issued
May 2010
Journal
Annual Review of Physical Chemistry
Publisher
Annual Reviews
Citation
Van Voorhis, Troy et al. “The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics.” Annual Review of Physical Chemistry 61.1 (2010): 149–170.
Version
Author's final manuscript
Abstract
Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states. In this review, we summarize the basic principles that define the diabatic basis and demonstrate how they can be applied in the specific context of constrained density functional theory. Using illustrative examples from electron transfer and chemical reactions, we show how the diabatic picture can be used to extract qualitative insight and quantitative predictions about energy landscapes. The review closes with a brief summary of the challenges and prospects for the further application of diabatic states in chemistry.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike 3.0
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DOI of Published Version
https://doi.org/10.1146/annurev.physchem.012809.103324
