Thursday, March 6, 2008, 10:00 am — Bldg. 735 - Conf. Rm. A
Electron transfer (ET) reactions can be successfully described with Marcus theory. But quantitative descriptions from first principles are still lagging behind. Here we present a constrained density functional theory approach towards meeting this demand. By explicitly adding density constraints to usual DFT methods, specific charge-transfer (CT) states can be studied without separating into donor and acceptor pieces.
Thus diabatic states can be constructed and the reorganization energy can be calculated directly. A scheme is also developed to calculate the electronic coupling element approximately but consistently within the constrained DFT approach. Hence ET can be potentially described completely from first-principles constrained computations.
Several examples will be presented to illustrate the efficiency and accuracy of this approach. In particular, the reaction mechanism of a catalytic water oxidation will be discussed in detail.
Hosted by: Mark Hybertsen
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