Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to ...Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to 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+HCl. 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.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘Exact quantum calculations of reaction probabilities have been carried out using hyperspherical coordinates for the collinear reaction O+HCl(upsilon less than or equal to 1)-->OH(upsilon' less than or equal to 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+HCl. 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.
