Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

doi:10.1088/1674-1056/22/5/053402

Abstract Quasiclassical trajectory (QCT) calculations have been performed for the abstraction reaction, D' +DS(v = 0, j = 0)→D'D+S on a new LZHH potential energy surface (PES) of the adiabatic 3A'' electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P(θ_r), P(φ_r), and P(θ_r,φ_r), together with the four commonly used polarization-dependent differential cross sections ((2π/σ)(ds₀₀/dω_t), (2π/σ)(ds₂₀/dω_t), (2π/σ)(ds₂₂₊/dω_t), (2π/σ)(ds_21-/dω_t)) are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.

Keywords: quasi-classical trajectory integral cross section stereodynamics product polarization

Received: 17 October 2012
Revised: 26 December 2012
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.-w	(Chemical kinetics and dynamics)
	82.20.Pm	(Rate constants, reaction cross sections, and activation energies)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 41201336 and 41001250).

Corresponding Authors: Guo Ya-Hui
E-mail: yhguo@upc.edu.cn

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Guo Ya-Hui (郭雅慧), Zhang Feng-Yun (张凤昀), Ma Hong-Zhang (马红章) Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction 2013 Chin. Phys. B 22 053402

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Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

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