Bimolecular chemical reactions computational methods

Initial conditions for the classical trajectories are chosen so that the results from an ensemble of trajectories may be compared with experiment and/or theory, and used to make predictions about the chemical system s molecular dynamics. In this article Monte Carlo methods ate described for sampling the appropriate distributions to select initial values of coordinates and momenta for unimolecular and bimolecular reactions. The procedures described are incorporated in the general chemical dynamics computer program VENUS. ... 

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