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Issue 25, 2017
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Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer

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Abstract

We propose a simple method for potential construction in the diabatic picture and the estimation of thermal rate constants for intermolecular proton transfer reactions using quantum dynamics simulations carried out on the constructed potentials. For symmetrical and asymmetrical proton transfer pairs, the obtained potentials and rate constants were in good agreement with the reference values. Furthermore, our method is used for the analysis of proton transfer in crystalline imidazolium succinate and discusses the proton conductivity in terms of intermolecular proton transfer. This approach can be used to estimate proton transfer rate constants for large molecular systems, even when the calculation of the transition state is impossible.

Graphical abstract: Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer

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Publication details

The article was received on 08 May 2017, accepted on 31 May 2017 and first published on 31 May 2017


Article type: Paper
DOI: 10.1039/C7CP03024J
Citation: Phys. Chem. Chem. Phys., 2017,19, 16857-16866
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    Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer

    Y. Hori, T. Ida and M. Mizuno, Phys. Chem. Chem. Phys., 2017, 19, 16857
    DOI: 10.1039/C7CP03024J

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