Journal Title
Title of Journal: J Chem Sci
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Abbravation: Journal of Chemical Sciences
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Authors: YANHUA WANG MIN PENG JIANYING TONG YULIANG WANG
Publish Date: 2015/10/22
Volume: 127, Issue: 8, Pages: 1497-1504
Abstract
Quasiclassical 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 mechanismsA detailed dynamical study of reaction H+HBr v=03j=0 → H2+Br with QCT method has been performed Both present QCT and available QM results for the HBr v=0 j=0 have been found to be fairly consistent with each other The reaction switches from activated to capturetype with increase of the quantum number v
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