Well converged quantum rate constants for the H-2 + OH - H2O + H reaction via transition state wave packet

摘要

Transition state wave packet calculations have been carried out to compute cumulative reaction probabilities for the H-2 + OH reaction on the NN1 potential energy surface, as given in the work of Chen et al., from which well converged thermal rate constants for the reaction up to a temperature of 1000 K were obtained. It was found that both the centrifugal sudden approximation and the "J-K-shifting" approximation slightly underestimated the thermal rate constants, while the ring-polymer molecular dynamics overestimated the rates in the low temperature region. After considering the correction of the barrier height by spin-orbit coupling effect and the more accurate level of theory, the calculated rate constants were in good consistency with experimental measurements in the entire temperature region for this benchmark reaction. Published by AIP Publishing.