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

摘要/Abstract

摘要： Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(³P) + D₂ (v= 0, j= 0)→OD + D. By running trajectories on the ³A′ and ³A″ potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P(θ_r) and P(ø_r) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(³P) + H₂ (v= 0, j= 0) → 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(θ_r) and PDDCSs of the ³A′ PES while the opposite on P(ø_r) of the ³A″ potential energy surface.

关键词: chemical stereodynamics, quasiclassical trajectory calculation, isotope effect, vector correlation

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.

Key words: chemical stereodynamics, quasiclassical trajectory calculation, isotope effect, vector correlation

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 82.20.Kh (Potential energy surfaces for chemical reactions)

许增慧, 宗福建. Theoretical study of stereodynamics for the reaction O(³P) +D₂ (v=0, j=0) to OD+D and isotope effect[J]. 中国物理B, 2011, 20(6): 63104-063104.

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[J]. Chin. Phys. B, 2011, 20(6): 63104-063104.

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

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

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