{"title":"修正Marcus模型中气相反应的研究。5、反应CH3OH + CH3→CH2OH + CH4的阿伦尼乌斯方程","authors":"Igor Romanskii","doi":"10.37256/ujcs.1220232782","DOIUrl":null,"url":null,"abstract":"A theoretical study of the kinetics of the gas-phase reaction реакции СН3OH + СН3 → СН2OH + СН4 (energy calculation level UCCSD (T)/6-311G**//B3LYP/6-31+G**) in the temperature range 2000–10 K was performed. A discussion is carried out within the framework of a modified version of the Marcus model. The obtained results are used to analyze the Arrhenius equation in terms of the change in temperature of each of the parameters included in the expression for the reaction rate constant. In accordance with the change in the influence of various factors on the shape (slope and curvature) of the Arrhenius plot, the temperature intervals 2000 - 600, 600 - 80 and 80 - 10 K are distinguished.","PeriodicalId":494546,"journal":{"name":"Universal Journal of Catalysis Science","volume":"21 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study of Gas-phase Reactions within the Modified Marcus Model. V. Arrhenius Equation for the Reaction CH3OH + CH3 → CH2OH + CH4\",\"authors\":\"Igor Romanskii\",\"doi\":\"10.37256/ujcs.1220232782\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A theoretical study of the kinetics of the gas-phase reaction реакции СН3OH + СН3 → СН2OH + СН4 (energy calculation level UCCSD (T)/6-311G**//B3LYP/6-31+G**) in the temperature range 2000–10 K was performed. A discussion is carried out within the framework of a modified version of the Marcus model. The obtained results are used to analyze the Arrhenius equation in terms of the change in temperature of each of the parameters included in the expression for the reaction rate constant. In accordance with the change in the influence of various factors on the shape (slope and curvature) of the Arrhenius plot, the temperature intervals 2000 - 600, 600 - 80 and 80 - 10 K are distinguished.\",\"PeriodicalId\":494546,\"journal\":{\"name\":\"Universal Journal of Catalysis Science\",\"volume\":\"21 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-10-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Universal Journal of Catalysis Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.37256/ujcs.1220232782\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Universal Journal of Catalysis Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.37256/ujcs.1220232782","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Study of Gas-phase Reactions within the Modified Marcus Model. V. Arrhenius Equation for the Reaction CH3OH + CH3 → CH2OH + CH4
A theoretical study of the kinetics of the gas-phase reaction реакции СН3OH + СН3 → СН2OH + СН4 (energy calculation level UCCSD (T)/6-311G**//B3LYP/6-31+G**) in the temperature range 2000–10 K was performed. A discussion is carried out within the framework of a modified version of the Marcus model. The obtained results are used to analyze the Arrhenius equation in terms of the change in temperature of each of the parameters included in the expression for the reaction rate constant. In accordance with the change in the influence of various factors on the shape (slope and curvature) of the Arrhenius plot, the temperature intervals 2000 - 600, 600 - 80 and 80 - 10 K are distinguished.
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