State-to-state dynamics of reactions H + DH’(ν = 0,j = 0) → HH’(ν’,j’) + D/HD(ν’,j’) + H’ with time-dependent quantum wave packet method*

Abstract

State-to-state time-dependent quantum dynamics calculations have been carried out to study H + DH’ → HH’ + D/HD + H’ reactions on BKMP2 surface. The total integral cross sections of both reactions are in good agreement with earlier theoretical and experimental results, moreover the rotational state-resolved reaction cross sections of H + DH’ → HH’ + D at collision energy E C = 0.5 eV are closer to the experimental values than the ones calculated by Chao et al. [J. Chem. Phys. 117 8341 (2002)], which proves the higher precision of the quantum calculation in this work. In addition, the state-to-state dynamics of H + DH’ → HD’ + H reaction channel have been discussed in detail, and the differences of the micro-mechanism of the two reaction channels have been revealed and analyzed clearly.