The D+H2(<i>v</i>=1,<i>j</i>)→HD(<i>v</i>′,<i>j</i>′)+H reaction. A detailed quasiclassical trajectory study

Abstract

Thorough quasiclassical trajectory (QCT) calculations have been carried out for the D+H2(v=1,j) exchange reaction. These calculations include integral and differential cross sections, rate constants, reaction probabilities as a function of total energy, opacity functions, and distributions of internal states of the HD product in the range of collision energies from the reaction threshold to 1.5 eV and initial j values from 0 to 12. An overall good agreement with some discrepancies is found between the present QCT results and those from experiments and accurate quantum-mechanical calculations.