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Abstract
The photodissociation dynamics of water is investigated, using a quantum/classical treatment. Here, the H + OH dissociation coordinate is treated classically, whereas the dynamics of the remaining OH molecule is propagated quantum-mechanically. It is found that this approach does not provide an accurate description of the dynamics of this system, because of the strong coupling between the quantum and classical coordinates near the transition state. To remedy this situation, a multiple-configuration quantum/classical approach is investigated in which the quantum wave packet is divided into several contributions, each of which is coupled to a separate classical trajectory. This approach is found to provide an accurate representation of the total and partial cross sections for the photodissociation of water on the à state, as well as the OH product state distributions.
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