Quantum dynamics study for D{sub 2} + OH reaction
- Shandong Teacher`s Univ., Jinan (China)
- New York Univ., NY (United States)
A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D{sub 2} + OH {yields} 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{sub 2} + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D{sub 2} has a stronger effect than that of OH and, in particular, the D{sub 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{sub H(2)} > P{sub HD} > P{sub D(2)}. This trend is in good agreement with reduced dimensionality calculations. 27 refs., 8 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG02-94ER14453
- OSTI ID:
- 159678
- Journal Information:
- Journal of Physical Chemistry, Vol. 99, Issue 46; Other Information: PBD: 16 Nov 1995
- Country of Publication:
- United States
- Language:
- English
Similar Records
A quantum dynamics study of H{sub 2} + OH {r_arrow} H{sub 2}O + H employing the Wu-Schatz-Lendvay-Fang-Harding potential function and a four-atom implementation of the real wave packet method.
A quantum dynamics study of D{sub 2}+OH{r-arrow}DOH+D on the WSLFH potential energy function.