Volume 6, Issue 1
Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions $H'(D')+H(D)S$

Bo Zhou & Qiang Wei

J. At. Mol. Sci., 6 (2015), pp. 52-62.

Published online: 2015-06

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  • Abstract

Product Polarizations for the exchange reaction $H'+HS$ and its isotopic variants on an accurate $1A'$ potential energy surface have been studied at collision energies of 10 kcal/mol by using the quasi-classical trajectory method (QCT). Product rotational angular momentum distributions $P(θ_r)$ and $P(\phi_r)$ are calculated in the center-of-mass (CM) frame. Moreover, three generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The results demonstrated that the isotopic effect displays sensitive effect on the product vector correlations. The reaction mechanism was discussed based on the properties of stereodynamics and the reactive trajectories.

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COPYRIGHT: © Global Science Press

  • Email address

qiangwei@cqut.edu.cn (Qiang Wei)

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@Article{JAMS-6-52, author = {Zhou , Bo and Wei , Qiang}, title = {Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions $H'(D')+H(D)S$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {1}, pages = {52--62}, abstract = {

Product Polarizations for the exchange reaction $H'+HS$ and its isotopic variants on an accurate $1A'$ potential energy surface have been studied at collision energies of 10 kcal/mol by using the quasi-classical trajectory method (QCT). Product rotational angular momentum distributions $P(θ_r)$ and $P(\phi_r)$ are calculated in the center-of-mass (CM) frame. Moreover, three generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The results demonstrated that the isotopic effect displays sensitive effect on the product vector correlations. The reaction mechanism was discussed based on the properties of stereodynamics and the reactive trajectories.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.010114.022015a}, url = {http://global-sci.org/intro/article_detail/jams/8180.html} }
TY - JOUR T1 - Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions $H'(D')+H(D)S$ AU - Zhou , Bo AU - Wei , Qiang JO - Journal of Atomic and Molecular Sciences VL - 1 SP - 52 EP - 62 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.010114.022015a UR - https://global-sci.org/intro/article_detail/jams/8180.html KW - stereodynamics, Isotopic Effects, Quasiclassical Trajectory, Exchange Reaction. AB -

Product Polarizations for the exchange reaction $H'+HS$ and its isotopic variants on an accurate $1A'$ potential energy surface have been studied at collision energies of 10 kcal/mol by using the quasi-classical trajectory method (QCT). Product rotational angular momentum distributions $P(θ_r)$ and $P(\phi_r)$ are calculated in the center-of-mass (CM) frame. Moreover, three generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The results demonstrated that the isotopic effect displays sensitive effect on the product vector correlations. The reaction mechanism was discussed based on the properties of stereodynamics and the reactive trajectories.

Zhou , Bo and Wei , Qiang. (2015). Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions $H'(D')+H(D)S$. Journal of Atomic and Molecular Sciences. 6 (1). 52-62. doi:10.4208/jams.010114.022015a
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