Quantum dynamics study for D2 + OH reaction

Yici Zhang, Desheng Zhang, Wei Li, Qinggang Zhang, Dunyou Wang, Dong H. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D2 + 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, H2 + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D2 has a stronger effect than that of OH and, in particular, the D2 (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 PH(2) > PHD > PD(2). This trend is in good agreement with reduced dimensionality calculations.

Original languageEnglish (US)
Pages (from-to)16824-16828
Number of pages5
JournalJournal of Physical Chemistry
Volume99
Issue number46
StatePublished - Jan 1 1995

Fingerprint

Wave packets
Data storage equipment
Potential energy surfaces
Computer workstations
Rate constants
wave packets
memory (computers)
workstations
cross sections
quadratures
reactivity
potential energy
trends
requirements
propagation

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Zhang, Y., Zhang, D., Li, W., Zhang, Q., Wang, D., Zhang, D. H., & Zhang, J. (1995). Quantum dynamics study for D2 + OH reaction. Journal of Physical Chemistry, 99(46), 16824-16828.

Quantum dynamics study for D2 + OH reaction. / Zhang, Yici; Zhang, Desheng; Li, Wei; Zhang, Qinggang; Wang, Dunyou; Zhang, Dong H.; Zhang, John.

In: Journal of Physical Chemistry, Vol. 99, No. 46, 01.01.1995, p. 16824-16828.

Research output: Contribution to journalArticle

Zhang, Y, Zhang, D, Li, W, Zhang, Q, Wang, D, Zhang, DH & Zhang, J 1995, 'Quantum dynamics study for D2 + OH reaction', Journal of Physical Chemistry, vol. 99, no. 46, pp. 16824-16828.
Zhang Y, Zhang D, Li W, Zhang Q, Wang D, Zhang DH et al. Quantum dynamics study for D2 + OH reaction. Journal of Physical Chemistry. 1995 Jan 1;99(46):16824-16828.
Zhang, Yici ; Zhang, Desheng ; Li, Wei ; Zhang, Qinggang ; Wang, Dunyou ; Zhang, Dong H. ; Zhang, John. / Quantum dynamics study for D2 + OH reaction. In: Journal of Physical Chemistry. 1995 ; Vol. 99, No. 46. pp. 16824-16828.
@article{f9a2d6e968ba4fc39d264606319acab7,
title = "Quantum dynamics study for D2 + OH reaction",
abstract = "A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D2 + 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, H2 + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D2 has a stronger effect than that of OH and, in particular, the D2 (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 PH(2) > PHD > PD(2). This trend is in good agreement with reduced dimensionality calculations.",
author = "Yici Zhang and Desheng Zhang and Wei Li and Qinggang Zhang and Dunyou Wang and Zhang, {Dong H.} and John Zhang",
year = "1995",
month = "1",
day = "1",
language = "English (US)",
volume = "99",
pages = "16824--16828",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "46",

}

TY - JOUR

T1 - Quantum dynamics study for D2 + OH reaction

AU - Zhang, Yici

AU - Zhang, Desheng

AU - Li, Wei

AU - Zhang, Qinggang

AU - Wang, Dunyou

AU - Zhang, Dong H.

AU - Zhang, John

PY - 1995/1/1

Y1 - 1995/1/1

N2 - A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D2 + 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, H2 + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D2 has a stronger effect than that of OH and, in particular, the D2 (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 PH(2) > PHD > PD(2). This trend is in good agreement with reduced dimensionality calculations.

AB - A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D2 + 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, H2 + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D2 has a stronger effect than that of OH and, in particular, the D2 (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 PH(2) > PHD > PD(2). This trend is in good agreement with reduced dimensionality calculations.

UR - http://www.scopus.com/inward/record.url?scp=0029402410&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0029402410&partnerID=8YFLogxK

M3 - Article

VL - 99

SP - 16824

EP - 16828

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 46

ER -