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Tunneling Dynamics Using Classical-like Trajectories with an Effective Quantum Force

Journal article
Authors Huaqing Li
Jens Aage Poulsen
Gunnar Nyman
Published in Journal of Physical Chemistry Letters
Volume 4
Issue 17
Pages 3013-3018
ISSN 1948-7185
Publication year 2013
Published at Department of Chemistry and Molecular Biology
Pages 3013-3018
Language en
Links dx.doi.org/10.1021/jz4012564
Keywords POLYMER MOLECULAR-DYNAMICS, TIME-CORRELATION-FUNCTIONS, THERMAL RATE, CONSTANTS, PHASE-SPACE, CONDENSED-PHASE, MECHANICS
Subject categories Chemical Sciences, Physical Chemistry

Abstract

We develop an effective quantum force to propagate trajectories in Wigner phase space. In this way, the quantum entanglement between trajectories is represented by the effective quantum force, which is related to the variance of the momentum distribution. Reaction probabilities are obtained for three model potentials For a cubic potential, the reaction probabilities are found to continuously grow in time long after the classical reaction probabilities have become stationary. This growth is due to tunneling and is in good agreement with numerically exact quantum results. The Variance of the momentum distribution is updated at each time step of the trajectories which is the key to the increase of the reaction probabilities at longer times and allows a nice interpretation of tunneling.

Page Manager: Webmaster|Last update: 9/11/2012
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