title: Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach.
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.
authors.affiliation: Theoretische Chemie, Department Chemie, Technische Universität München, 85748 Garching, Germany.
authors.forename: Ian R
authors.initials: IR
authors.lastname: Craig
authors.forename: Michael
authors.initials: M
authors.lastname: Thoss
authors.forename: Haobin
authors.initials: H
authors.lastname: Wang