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Theoretical Study on the Reaction Mechanism of between HN and O3
Li Laicai1, Zhou Hongping1, Tang Zhuohua2
1.Department of Chemistry, Sichuan Normal University, Chengdu 610066;2.Department of Chemistry, Sichuan University, Chengdu 610064
Abstract:
The reaction mechanism of the triplet-state NH+O3→HNO+O2has been studied by using ab initio MO method. The geometries of reactants, transition state, intermediate and prod-ucts have been optimized with HF/6-31++G** basis set and verified by frequency analysis. The single point calculation of the species have been performed by Mller-Plesset Perturbation theory up to 2nd order. The zero-point energies are also corrected, the results show that the re-action molecules combine with each other first to form an energy-enriched intermediate, fol-lowed by decomposition of the intermediate to give HNO and O2.
Key words:  ab initio, Ozone, Reaction mechanism, Transition state
FundProject:
NH自由基与臭氧反应机理的理论研究
李来才1, 周红平1, 唐作华2
1.四川师范大学化学系,成都 610066;2.四川大学化学系,成都 610064
摘要:
用量子化学从头计算方法,在HF/6-31++G**水平研究了臭氧与NH三线态活性自由基反应的微观机理,优化得到反应物、过渡态、中间体和产物的几何构型.用MP2/6-31++G**//HF/6-31++G**方法计算能量,同时进行零点能校正.研究结果表明:NH三线态活性自由基与O3反应首先生成稳定中间体HNO3,然后中裂解生成HNO和O2.
关键词:  从头计算  臭氧  反应机理  过渡态
DOI:10.1088/1674-0068/14/1/47-50
分类号: