| Exact quantum and TST-CEQ study of the collinear reaction O+HCl |
| |
| 作者姓名： | JU Guan-Zhi |
| |
| 作者单位： | JU，Guan-ZhiDepartment of Chemistry，Nanjing University，Nanjing，Jiangsu 210008，ChinaCHEN，De-ZhanDepartment of Chemistry，Shandong Normal University，Jinan，Shandong 250014，China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China. |
| |
| 摘 要： | 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 and TST-CEQ study of the collinear reaction O+HCl |
| |
| JU,Guan-Zhi.Exact quantum and TST-CEQ study of the collinear reaction O+HCl[J].Chinese Journal of Chemistry,1995,13(4):299-305. |
| |
| Authors: | JU Guan-Zhi |
| |
| Institution: | JU,Guan-ZhiDepartment of Chemistry,Nanjing University,Nanjing,Jiangsu 210008,ChinaCHEN,De-ZhanDepartment of Chemistry,Shandong Normal University,Jinan,Shandong 250014,China |
| |
| Abstract: | 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. |
| |
| Keywords: | Quantum scattering hydrogen chloride cross section rate constant |
| 本文献已被 CNKI 等数据库收录！ |
