QUANTUM DYNAMICS STUDY FOR D-2+OH REACTION

A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D-2 + OH --> D + DOH on the Schatz-Elgersma potential energy surface. The dynamics calculation is carried out on a workstation with a modest memory, which is made possible by using a normalized angular quadrature scheme to minimize the requirement for computer memory during wave-packet propagation. Reaction probabilities, cross sections, and rate constants are presented for the title reaction, and the comparison of the present result with those of the isotopic reactions, H-2 + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D-2 has a stronger effect than that of OH and, in particular, the D-2(j=1) reactant produces the largest reaction probability, which is attributed to a general steric effect. The comparison of all three isotopic reactions shows that the reactivity (reaction probability and cross section) of the HH(D) + OH system is in the order of P-H2 > P-HD > P-D2. This trend is in good agreement with