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Open Access Research article

The dynamical study of O(1D) + HCl(v = 0, j = 0) reaction at hyperthermal collision energies

Meihua Ge*, Huan Yang and Yujun Zheng

Author Affiliations

School of Physics, Shandong University, Jinan 250100, China

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Chemistry Central Journal 2013, 7:177  doi:10.1186/1752-153X-7-177

Published: 15 November 2013

Abstract

Backgrounds

The quasi-classical trajectory calculations for O(1D) + HCl → OH + Cl (R1) and O(1D) + HCl → ClO + H (R2) reactions have been performed at hyperthermal collision energies (60.0, 90.0, and 120.0 kal/mol) on the 1A' state. Reaction probabilities and integral cross sections are calculated. The product rotational distributions for the two channels, and the product rotational alignment parameters are investigated. Also, the alignment and the orientation of the products have been predicted through the angular distribution functions (concerning the initial/final velocity vector, and the product rotational angular momentum vector). To have a deeper understanding of the natures of the vector correlation between reagent and product relative velocities, a natural generalization of the differential cross section __PDDCS00, is calculated.

Results

The OH + Cl channel is the main product channel and is observed to have essentially isotropic rotational distributions. The ClO + H channel is found to be clearly rotationally polarized.

Conclusions

The dynamical, especially the stereodynamical characters are quite different for the two channels of the title reaction. Most reactions occur directly, except for R2 reaction at the collision energies of 60.0 and 120.0 kcal/mol. The alignment and orientation effects are weak/strong for R1/R2 reaction. The well structure on the potential energy surface and hyperthermal collision energies might result in the dynamical effects.

Keywords:
O(1D) + HCl; Hyperthermal; Stereodynamics; Alignment; Orientation

Graphical abstract