Comparing statistical predictions of quantum particle transit times in molecular systems to experimental measurements.

CHARGE exchange; NANOELECTROMECHANICAL systems; NANOPARTICLES; ELECTRON donors; INTRAMOLECULAR proton transfer reactions; PROTONS

The movement of quantum particles between distinct spatial regions is an essential feature of nanoscale devices. Consequently, theoretical methods for characterizing the transit time associated with this movement may aid in identifying and refining nanoscale systems with desirable transport properties. Herein, we explore the utility and range of validity of a recently reported probabilistic method for quantifying the timescale of quantum particle transit. The method is applied to intramolecular proton transfer in dicarbonyl compounds, and electron transfer in donor-bridge-acceptor molecules. Direct comparison is made between statistical predictions of proton and electron transfer times and corresponding transfer times deduced from the previously reported experimental observables. Insights provided by the method into the path of flow of probability density are discussed. The range of validity of a recently reported probabilistic method for quantifying the timescale of quantum particle transit is explored. The method is applied to intramolecular proton transfer in dicarbonyl compounds, and electron transfer in donor-bridge-acceptor molecules. Direct comparison is made between statistical predictions of proton and electron transfer times and corresponding transfer times deduced from previously reported experimental observables. [ABSTRACT FROM AUTHOR]

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