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Theoretical and Experimental Chemistry

Quantum probability of transitions in multidimensional systems with a potential barrier

M. V. Bazilevskii

Published Jan 1, 1975• 0 citations
Publisher
DOI
10.1007/bf00525400

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Ensembles of quantum trajectories are evolved to study time-dependent reaction dynamics in multidimensional systems with up to 25 vibrational modes. The equations of motion are formulated in curvilinear reaction path coordinates and all coupling terms are retained, including those involving curvature of the reaction path. The model potential is a Gaussian barrier along the translational coordinate coupled to M vibrational modes. Spatial derivatives needed to propagate the trajectories are evaluated by least squares fitting in a contracted basis set. Stable propagation of the trajectory ensembles was carried out until complete bifurcation into reflected and reactive subensembles. The reaction probabilities were evaluated by Monte Carlo integration of the multidimensional smooth transmitted densities. Computational results, including trajectory plots and time-dependent reaction probabilities, are presented for M = 1, 5, and 25 vibrational modes.