Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

Xian Fang Yue; Victor Wei Keh Wu; Jie Cheng

doi:10.4028/www.scientific.net/AMR.781-784.14

Paper Titles

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Effect of Reagent Vibrational Excitation on Product Rotational Polarization in Reactions Li + DF (v=0-3, j=0) → LiF(v', j') + D
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Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl
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First-Principle Calculation for a Novel Hydrogen Storage Material Mg₂Ni and its Substitutes
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Adsorption Kinetics of Nickel Etioporphyrin on VTB-Asphaltene in N-Pentane Solution
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Dependent Component Analysis and its Applications for Estimation of Source Ultraviolet Spectral Profiles and Characterization of Processing Batch for Preparation of Radix scutellariae
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Enhanced Resonance Light Scattering from CdS Quantum Dot-CTMAB for the Determination of Estradiol Valerate
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Estimation of Calorific Value of Coals Using BP and Elman Neural Networks
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Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

Abstract:

A first quasiclassical trajectory calculation for the reaction H + OCl OH + Cl, HCl + O has been carried out on the ground 1¹A' potential energy surface (PES) at the collision energy of 7.6 kcal/mol. The stereodynamics and product state distributions were focused on computation and analysis. It was found that, for both the OH and HCl products, the product rotational alignment and orientation were very weak. Most of the OH products are at lower vibrational levels. The HCl products dominantly populate in the ground vibrational state v'=0. Inverted rotational state distributions were found in each of the vibrational state for both the OH and HCl products. As a consequence, the title reaction takes place dominantly through an indirect mechanism involving a long-lived complex.