期刊论文详细信息
Journal of Chemical Sciences
Influence of collision energy and vibrational excitation on the dynamics for the H+HBr → H2 + Br reaction
Yanhua Wang3  Min Peng2  Jianying Tong3  Yuliang Wang31 
[1] Department of Basic Sciences, Naval Aeronautical and Astronautical University, Yantai 264001, China$$;Xinjiang Institute of Engineering, Urumqi 830091, China$$;College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310000, China$$
关键词: Quasi-classical trajectory;    reaction dynamics;    integral cross section;    vibrational excitation.;   
DOI  :  
来源: Indian Academy of Sciences
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【 摘 要 】

Quasi-classical trajectory (QCT) calculations of H+HBr → 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.

【 授权许可】

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