Theoretical Studies on the Mechanisms and Kinetics of the Reaction between CH3CH2O and OH Radicals
作者单位：Key Laboratory for Macromolecular Science of Shaanxi ProvinceSchool of Chemistry and Chemical EngineeringShaanxi Normal University
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
摘 要：The mechanisms of reaction between CH3CH2O and OH radicals,on both the singl SD（T）/6-311+G（3df,2p）//B3LYP/6-311+G（d,p）level of *** hydrogen abstraction channels,two substitution mechanisms and four addition-elimination processes have been found for the title *** them,the triplet potential hydrogen abstraction pathway[R10(R→3TS4a→P4（3CH3CHO+H2O）]is the dominant channel for the CH3CH2O+OH *** fitted three-parameter expression for R10 is:kCVT/SCT=4.83×10-21T2.61exp（428/T）cm3·molecule-1·s-1,indicating a positive temperature effect over a temperature range of 275-1000 *** calculated rate constants also suggest that variational effect has little impact on the reaction in above-mentioned temperature range,while the influence of tunneling effect is significant at low temperature.