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- W3200520636 abstract "Understanding the distance dependence of the parameters underpinning Marcus theory is imperative when interpreting the results of experiments on electron transfer (ET). Unfortunately, most of these parameters are difficult or impossible to access directly with experiments, necessitating the use of computer simulations to model them. In this work, we use molecular dynamics simulations in conjunction with constrained density functional theory calculations to study the distance dependence of the electronic coupling matrix element, |HRP|, for bimolecular ET. Contrary to what is typically assumed for such intermolecular reactions, we find that the magnitude of |HRP| does not decay exponentially with the center-of-mass separation of the reactants, rCOM. The addition of other simple measures of donor/acceptor (D/A) orientation did not improve the correlation of |HRP| with rCOM. Using the minimum distance separation, rmin, of the reactants as the structural descriptor allowed the system to be partitioned into high-coupling/close-contact and low-coupling/non-contact regimes, but large fluctuations of |HRP| were still found for the close-contact reactant pairs. Despite the persistent large fluctuations of |HRP|, its mean value was found to decay piecewise exponentially with increasing rmin, which was attributed to significant changes in the average D/A pair structure. The results herein advise one to use caution when interpreting the experimental results derived from spherical reactant models of bimolecular ET." @default.
- W3200520636 created "2021-09-27" @default.
- W3200520636 creator A5017569990 @default.
- W3200520636 creator A5031918021 @default.
- W3200520636 date "2021-09-14" @default.
- W3200520636 modified "2023-09-25" @default.
- W3200520636 title "Molecular Dynamics Simulations of Bimolecular Electron Transfer: the Distance-Dependent Electronic Coupling" @default.
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- W3200520636 doi "https://doi.org/10.1021/acs.jpcb.1c05013" @default.
- W3200520636 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34519508" @default.
- W3200520636 hasPublicationYear "2021" @default.
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