The diabatic picture of electron transfer, reaction barriers and molecular dynamics
Author(s)Van Voorhis, Troy; Kowalczyk, Timothy Daniel; Kaduk, Benjamin James; Wang, Lee-Ping; Cheng, Chiao-Lun; Wu, Qin; ... Show more Show less
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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.
DepartmentMassachusetts Institute of Technology. Department of Chemistry
Annual Review of Physical Chemistry
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.
Author's final manuscript