Well converged quantum rate constants for the H2 + OH → H2O + H reaction via transition state wave packet.

ABSTRACT

Transition state wave packet calculations have been carried out to compute cumulative reaction probabilities for the H2 + 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.