Electron transfer is ubiquitous in nature and many technological applications. Study of electron transfer reactions needs quantitative description of parameters like reorganization energies and electronic coupling constants. This requires effective generation of diabatic states. In this presentation, we discuss the use of the recently developed oxidation-state constrained density functional theory (OS-CDFT) method to obtain the diabatic states and study electron transfer reactions. OS-CDFT targets the oxidation states of transition metal ions which allows structural optimization at specific oxidation states of the ions and evaluation of the electronic coupling constants. After introducing the method, we highlight applications of OS-CDFT including electron transfer between solvated ferrous and ferric ions, polaron hopping in TiO<sub>2</sub> and in BiVO<sub>4</sub>, as well as photoexcited electron transfer.

Quantitative description of electron transfer reactions using oxidation-state constrained density functional theory (OS-CDFT)

ACS Spring Meeting 2021

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