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Theoretical Study on the Reaction Mechanism of between HN and O3
Li Laicai,Zhou Hongping,Tang Zhuohua
Author NameAffiliation
Li Laicai Department of Chemistry, Sichuan Normal University, Chengdu 610066 
Zhou Hongping Department of Chemistry, Sichuan Normal University, Chengdu 610066 
Tang Zhuohua 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,周红平,唐作华
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
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