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

Abstract

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.

Authors:
; ; ;  [1]; ; ;  [2]
  1. Shandong Teacher`s Univ., Jinan (China)
  2. New York Univ., NY (United States)
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
159678
DOE Contract Number:  
FG02-94ER14453
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry
Additional Journal Information:
Journal Volume: 99; Journal Issue: 46; Other Information: PBD: 16 Nov 1995
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; 66 PHYSICS; ISOTOPES; CHEMICAL REACTIONS; DEUTERIUM; HYDROXYL RADICALS; THEORETICAL DATA; QUANTUM MECHANICS; POTENTIAL ENERGY; SURFACES; CHEMICAL REACTION KINETICS; PROBABILITY; CALCULATION METHODS

Citation Formats

Zhang, Y., Zhang, D., Li, W., Zhang, Q., Wang, D., Zhang, D.H., and Zhang, J.Z.H. Quantum dynamics study for D{sub 2} + OH reaction. United States: N. p., 1995. Web. doi:10.1021/j100046a006.
Zhang, Y., Zhang, D., Li, W., Zhang, Q., Wang, D., Zhang, D.H., & Zhang, J.Z.H. Quantum dynamics study for D{sub 2} + OH reaction. United States. doi:10.1021/j100046a006.
Zhang, Y., Zhang, D., Li, W., Zhang, Q., Wang, D., Zhang, D.H., and Zhang, J.Z.H. Thu . "Quantum dynamics study for D{sub 2} + OH reaction". United States. doi:10.1021/j100046a006.
@article{osti_159678,
title = {Quantum dynamics study for D{sub 2} + OH reaction},
author = {Zhang, Y. and Zhang, D. and Li, W. and Zhang, Q. and Wang, D. and Zhang, D.H. and Zhang, J.Z.H.},
abstractNote = {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.},
doi = {10.1021/j100046a006},
journal = {Journal of Physical Chemistry},
number = 46,
volume = 99,
place = {United States},
year = {1995},
month = {11}
}