Accurate quantum chemical calculation of cross sections for the system D+H2 DH+H

Abstract

Accurate reactive scattering calculations of reactive probabilities and integral cross sections for the system D+H2 → DH+H were carried out by using the quantum mechanical time-dependent wave packet methods. In order to simplify the calculation, we introduced the centrifugal sudden approximation to reduce the effective degrees of freedom, and show results of new calculations. In particular, the present calculations were extended to all angular momentum and obtained reaction cross sections for a range of energies. The results were also compared with those of other theoretical calculations and the differences were discussed.