Well converged quantum rate constants for the H2 + OH → H2O + H reaction via transition state wave packet.
Sun P, Zhang Z, Chen J, Liu S, Zhang DH.
Sun P, et al. Among authors: chen j.
J Chem Phys. 2018 Aug 14;149(6):064303. doi: 10.1063/1.5046890.
J Chem Phys. 2018.
PMID: 30111127
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 reacti …
Transition state wave packet calculations have been carried out to compute cumulative reaction probabilities for the H(2) + OH reaction on t …