Effect of Vibrational Excitation on the Stereodynamics of Reaction O+DCl⟶OD+Cl†

doi:10.7503/cjcu20150992

Abstract

Abstract:

The effects of vibrational excitation of reagent molecules on the stereo-dynamical properties of O+DCl $?$ OD+Cl reaction were discussed via the quasi-classical trajectory(QCT) method. The polarization-dependent differential cross sections(PDDCSs), the polar distributions of P(θ_r) and P(φ_r) were calculated. The results show that the initial vibrational excitation of the reagent molecules has considerable influences on stereodynamics of the title reaction. When the reagent molecules are excited to higher vibrational levels the rotations of product molecule prefer to parallel to the scattering plane, in other words, "in-plane" mechanism.

Key words: O+DCl reaction, Vibrational excitation, Polarization-dependent differential cross section, Vector correlation

CLC Number:

O643.12

TrendMD:

XU Xuesong, LI Lei, JING Bo, YANG Kun. Effect of Vibrational Excitation on the Stereodynamics of Reaction O+DCl $⟶$ OD+Cl^†[J]. Chem. J. Chinese Universities, 2016, 37(7): 1390.

Figures/Tables 4

Fig.1 Center-of-mass frame used to describe the k, k' and j' correlations

Fig.2 Polarization dependent differential cross-section(A) (2π/σ)(dσ00/dωt); (B) (2π/σ)(dσ20/dωt); (C) (2π/σ)(dσ22+/dωt); (D) (2π/σ)(dσ21-/dωt). ν: a. 0; b. 1; c. 2; d. 5; e. 7.

Fig.3 Distribution of P(θr) reflecting the k-j' correlationν: a. 0; b. 1; c. 2; d. 5; e. 7.

Fig.4 Dihedral angle distribution P(φr) of j' with respect to the k-k' planeν: a. 0; b. 1; c. 2; d. 5; e. 7.

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