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Citation: Shi Tu-Jin, Li Zong-He, Liu Ruo-Zhuang. Mechanism of Reaction HNCO+OH->H₂O+NCO[J]. Acta Physico-Chimica Sinica, ;1999, 15(03): 247-252. doi: 10.3866/PKU.WHXB19990310 shu

Mechanism of Reaction HNCO+OH->H₂O+NCO

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 7 May 1998
Available Online: 15 March 1999

The mechanism of the reaction HNCO +OH→H2 O +NCO has been studied by using ab initio MO method(at UMP4/6 31G** level) with energy gradient technique. The reaction path was traced with Fukui’s theory of intrinsic reaction coordinate (IRC). Along the IRC, some dynamics properties were investigated by applying reaction path Hamiltonian theory. On this basis, the rate constants of the reaction at different temperatures were calculated by transition state theory with correction of quantum effect. The theoretically calculated rate constants are in od agreement with experimental results. This shows that the reaction is a direct reaction of hydrogen abstraction with only one step.
- Reaction mechanism,
- Intrinsic reaction coordinate,
- Reaction rate constants,
- Ab initio MO method
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沈阳化工大学材料科学与工程学院沈阳 110142

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Mechanism of Reaction HNCO+OH->H₂O+NCO