Issue 25, 2017

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

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

Article information

Article type
Paper
Submitted
08 May 2017
Accepted
31 May 2017
First published
31 May 2017

Phys. Chem. Chem. Phys., 2017,19, 16857-16866

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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