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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 12
BKCSDE 32(12)
December 20, 2011 
 
Title
 Quasiclassical Trajectory Calculations for the Reaction Ne + H2+ → NeH+ + H
Author
 Yuliang Wang, * Baoguo Tian, Liangsheng Qu, Juna Chen, Hui Li
Keywords
 Reaction stereo-dynamics, Ne + H2 + → NeH+ + H reaction, Quasiclassical trajectory, Vector correlations
Abstract
 Quasiclassical trajectory (QCT) calculations of Ne + H2 + reaction have been carried out on the adiabatic potential energy surface of the ground state 12 A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(θr), P(φr) and P(θr, φr) distributions, the k−k'−j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in 12 A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.
Page
 4210 - 4214
Full Text
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