Abstract
A Chebyshev-based flux-flux correlation function approach is introduced for calculating multiple initial state selected reaction probabilities for bimolecular reactions. Based on the quantum transition-state theory, this approach propagates, with the exact Chebyshev propagator, transition-state wave packets towards the reactant asymptote. It is accurate and efficient if many initial state selected reaction probabilities are needed. This approach is applied to the title reaction to elucidate the influence of the H(2)O ro-vibrational states on its reactivity. Results from several potential energy surfaces are compared.
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