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

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...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2017, Vol.19 (25), p.16857-16866
Main Authors: Hori, Yuta, Ida, Tomonori, Mizuno, Motohiro
Format: Article
Language:English
Subjects:
Asymmetry
Crystal structure
Mathematical analysis
Pictures
Potential energy
Quantum mechanics
Rate constants
Simulation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp03024j