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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 10
BKCSDE 31(10)
October 20, 2010 

Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1D)+H2 (v = 0, j = 0-5) → OH+H: A Theoretical Study
Da Kuang, Tianyun Chen, Weiping Zhang*, Ningjiu Zhao, Dongjun Wang*
Vector correlation, O(1D)+H2 → OH+H reaction, Quasiclassical trajectory (QCT) method, Polarization dependent differential cross section(PDDCS)
Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics information of the reaction O(1D)+H2 → OH+H on the DK (Dobbyn and Knowles) potential energy surface (PES) at a collision energy of 23.06 kcal/ mol, with the initial quantum state of reactant H2 being set for v = 0 (vibration quantum number) and j = 0-5 (rotation quantum number). The PDDCSs (polarization dependent differential cross sections) and the distributions of P(θr), P(ør), P(θr, ør) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As j increases, the backward scattering becomes weaker while the forward scattering becomes slightly stronger. The distribution of P(θr) indicates that the product rotational angular momentum j′ tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment is found to be rather insensitive to j. Furthermore, the distribution of P(ør) indicates that the rotational angular momentum vector of the OH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing j.
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