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Classical Trajectory Approach for Simulating Chemical Reaction Dynamics

Classical mechanics is a widely used approach for simulating the dynamics of molecular systems. For many problems, this approximate dynamical approach gives results in excellent agreement with quantum dynamics. However, there are dynamical properties, such as tunnelling, which are only represented by quantum mechanics. The Hase research group has developed and distributed the general chemical dynamics computer program VENUS for performing classical trajectory simulations. VENUS is continually enhanced and modified to increase the range of problems it can address. Mixed quantum/classical methods will be added to VENUS so that it is possible to describe some degrees of freedom by quantum mechanics.