Theoretical study of stereodynamics for the reaction O(3P) +D2 (v=0, j=0) $\to$ OD+D and isotope effect

doi:10.1088/1674-1056/20/6/063104

Abstract Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction ${\rm O({ }^3P) + D_2}$ ($v = 0$, $j = 0) \to$ OD + D. By running trajectories on the $^{3}$A$^\prime $ and $^{3}$A$''$ potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of $P(\theta _r $) and $P(\phi _r $) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction ${\rm O({ }^3P) + H_2}$ ($v = 0$, $j = 0) \to$ H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on $P(\theta _r $) and PDDCSs of the $^{3}$A$^\prime $ PES while the opposite on $P(\phi _r $) of the $^{3}$A$''$ potential energy surface.

Keywords: chemical stereodynamics quasiclassical trajectory calculation isotope effect vector correlation

Received: 17 October 2010
Revised: 25 December 2010
Accepted manuscript online:

PACS:	31.15.xv	(Molecular dynamics and other numerical methods)
	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

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Xu Zeng-Hui(许增慧) and Zong Fu-Jian(宗福建) Theoretical study of stereodynamics for the reaction O(³P) +D₂ (v=0, j=0) $\to$ OD+D and isotope effect 2011 Chin. Phys. B 20 063104

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Theoretical study of stereodynamics for the reaction O(3P) +D2 (v=0, j=0) $\to$ OD+D and isotope effect

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Theoretical study of stereodynamics for the reaction O(³P) +D₂ (v=0, j=0) $\to$ OD+D and isotope effect