Quantum mechanical study of the D+H2→HD+H reaction

Abstract

A quantum mechanical study is made of the D+H2(vi=0,1)→ HD(vf=0,1,2)+H reactions within the infinite order sudden approximation (IOSA) for the total energy interval 0.28≤Et≤1.28 eV. Results at various stages of the calculation are given ranging from most detailed reactive transition probabilities through opacity functions and γ-dependent cross sections to total and state-to-state integral and differential cross sections, as well as rate constants. The cross sections and rate constants are compared with other available theoretical results and experiments. It is found that the IOSA total cross sections for vi=0,1 overlap very nicely with the corresponding quasiclassical trajectory cross sections, except for the tunneling region. A less satisfactory fit is obtained with the distorted wave born approximation results. The calculated rate constants are compared with experiment and a rather good fit is obtained, in particular for rate constants from the ground state.