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 Z.H.
PY - 1995
Y1 - 1995
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.
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U2 - 10.1021/j100046a006
DO - 10.1021/j100046a006
M3 - Article
AN - SCOPUS:0029402410
SN - 0022-3654
VL - 99
SP - 16824
EP - 16828
JO - Journal of physical chemistry
JF - Journal of physical chemistry
IS - 46
ER -