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Full-dimensional quantum calculations for the thermal rate constant of the OH+HCl→H2O+Cl reaction rigorously accounting for the total angular momentum are presented in this work. The dynamics calculation is performed on the Clary, Hernández, and Nyman potential energy surface and employs the flux correlation function formalism and the multiconfigurational time-dependent Hartree scheme. Comparison of the theoretical k(T) values with experiment reveals deficiencies of the potential energy surface. In order to test the validity of different approximations often imposed on the overall rotation, quantum dynamics simulations have also been carried out within the coupled states (CS) and J-shifting approximations. No significant discrepancies are found between CS and accurate results as was to be expected from previous experience. In contrast to previous results for the OH+H2 reaction, the J-shifting approximation yields a reasonable agreement as well.
Huarte-Larrañaga et al. (Fri,) studied this question.