Abstract
BackgroundsThe 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.ResultsThe 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.ConclusionsThe 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.
Highlights
The dynamical, especially the stereodynamical characters are quite different for the two channels of the title reaction
The well structure on the potential energy surface and hyperthermal collision energies might result in the dynamical effects
As noted in Ref. [12], when the collision energy is below 0.55 eV (12.68 kcal/mol), the quantum integral cross sections (ICSs) display an inverse dependence on the collision energy, and the OH product is favoured over the ClO product
Summary
Considerable attention has been devoted to the O(1D) + HCl reaction [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22], due in part, to its significant role in stratospheric chemistry. The angular and velocity distributions of ClO product from the reaction of O(1D) + HCl at 12.2 kcal/mol collision energy were calculated in a crossed-molecularbeam study in Ref. Bittererová et al [11] performed a wave-packet calculation to study the effect of reactant rotation and alignment on product branching in the O(1D) + HCl → ClO + H, OH + Cl reactions using the PES of Ref. A new fit to extensive ab initio calculations of a global potential [10] and the quantum wave packet calculations of the O(1D) + HCl → ClO + H, OH + Cl reactions were reported by Bittererová et al [12]. We have studied the effects of the collision energy and reagent vibrational excitation on the reaction of O(1D) + HCl → OH + Cl [22]
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