Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach

Language
en
Document Type
Article
Issue Date
2012-11-07
Issue Year
2011
Authors
Craig, Ian R.
Thoss, Michael
Wang, Haobin
Editor
Abstract

The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is applied to simulate the quantum dynamics and thermal rate constant of the Azzouz-Borgis model of proton transfer in a polar solvent. To this end, the original atomistic potential is mapped to a system-bath model. Employing the flux correlation function formalism and importance sampling techniques, accurate quantum mechanical rate constants are obtained, which provide a benchmark for evaluating approximate approaches to study the quantum dynamics of condensed-phase chemical reactions. Furthermore, the validity of the mapping procedure is discussed based on the comparison of the classical dynamics of the original atomistic Azzouz-Borgis model and the mapped system-bath model.

Journal Title
Journal of Chemical Physics 135.6 (2011): 06.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v135/i6/p064504_s1>
Citation
Journal of Chemical Physics 135.6 (2011): 06.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v135/i6/p064504_s1>
DOI
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