Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2

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 H2O ro-vibrational states on its reactivity. Results from several potential energy surfaces are compared. © 2011 American Institute of Physics.