• Influence of collision energy and vibrational excitation on the dynamics for the H+HBr $\rightarrow$ H2 + Br reaction

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      https://www.ias.ac.in/article/fulltext/jcsc/127/08/1497-1504

    • Keywords

       

      Quasi-classical trajectory; reaction dynamics; integral cross section; vibrational excitation.

    • Abstract

       

      Quasi-classical trajectory (QCT) calculations of H+HBr $\rightarrow$ H2 + Br reaction have been performed on a recently proposed ab initio potential energy surface. The reaction probability and integral cross section are found to be in fairly good agreement with the available quantum mechanical (QM) results on this surface. The behavior of reactivity is well consistent with properties of exothermic reaction. Once the energy of vibrational excited HBr is larger than the barrier height, the integral cross sections for the reaction diverge at very low collision energies close to the threshold, similarly to capture reaction. In addition, differential cross sections show that scattering of the product H2 shift from backward to forward directions as the collision energy and vibrational quantum number increase. All the theoretical findings are reasonably explained by the properties of the surface, as well as reactive mechanisms.

    • Author Affiliations

       

      Yanhua Wang1 Min Peng2 Jianying Tong1 Yuliang Wang3

      1. College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310000, China
      2. Xinjiang Institute of Engineering, Urumqi 830091, China
      3. Department of Basic Sciences, Naval Aeronautical and Astronautical University, Yantai 264001, China
    • Dates

       
  • Journal of Chemical Sciences | News

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