Exact quantum and TST-CEQ study of the collinear reaction O+HCl

来源 :Chinese Journal of Chemistry | 被引量 : 0次 | 上传用户:hsuyh412
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Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinearr reaction O+HCl(v <1) -OH(v’<1)+Cl . A generalized LEPS potential energy surface with a barrier height of 8.12 kcal/mol has been used in the calculations. According to the calculated results we found that (1) the reaction probability oscillates with energy, (2) the reaction probability shows vibrational adiabaticity, although it is poorer than that for symmetric reaction Cl + HC1. The analysis of resonance has also been done. The reaction rate constants and average cross sections have been calculated by TST-CEQ method. The rate constants are in agreement with that by QCT and smaller than the experimental one. Finally, the threshold has been estimated and is in good agreement with that of the literature. Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinearr reaction O + HCl (v <1) -OH (v ’<1) + Cl. A generalized LEPS potential energy surface with a barrier height of 8.12 kcal / mol has been used in the calculations. According to the calculation results we found that (1) the reaction probability oscillates with energy, (2) the reaction probability shows vibrational adiabaticity, although it is poorer than that for symmetric reaction Cl + HC1. The analysis of resonance has also been done. The reaction rate constants and average cross sections have been calculated by TST-CEQ method. The rate constants are in agreement with that by QCT and smaller than the experimental one. Finally, the threshold has been estimated and is in good agreement with that of the literature.
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