Quantum dynamics study for D{sub 2} + OH reaction

Journal Article · Thu Nov 16 04:00:00 EST 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100046a006· OSTI ID:159678

Zhang, Y; Zhang, D; Li, W; Zhang, Q ^[1]; Wang, D; Zhang, D H; Zhang, J Z.H. ^[2]

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1. Shandong Teacher`s Univ., Jinan (China)
2. 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, Journal Name: Journal of Physical Chemistry Journal Issue: 46 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DEUTERIUM
HYDROXYL RADICALS
ISOTOPES
POTENTIAL ENERGY
PROBABILITY
QUANTUM MECHANICS
SURFACES
THEORETICAL DATA