The theoretical investigations on mechanisms and kinetics of the atmospheric CH₃CHNH + O(³P) reaction

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• 作者：Juan Wang ; Yizhen Tang ; Jingyu Sun ; Rongshun Wang
• 关键词：CH3CHNH ; O(3P) ; Mechanisms ; Kinetics ; Atmospheric reaction
• 刊名：Computational and Theoretical Chemistry
• 出版年：2013
• 出版时间：15 September, 2013
• 年：2013
• 卷：1020
• 期：Complete
• 页码：187-191
• 全文大小：993 K

文摘

The mechanisms and kinetics for the CH₃CHNH + O(³P) reaction were studied by quantum chemistry methods. The geometry was optimized at the B3LYP/6-311++G(d,p) level, and the single point energy was refined at the G4 level. The results reveal that the dominant product is CH₃CNH + OH; and the subdominant one is CH₃CHO + NH. Kinetic calculations show that the total rate constant is positive temperature dependent and pressure independent. It is speculated that the reaction with oxygen atom should be the main remove way of CH₃CHNH in the atmosphere. The total rate constant is fitted to a three-parameter expression at 200-2000 K: k = 2.46¡Á 10^?17T^2.01 exp(?1165.5/T) in cm³ molecule^?1 s^?1.