过渡态理论对Arrhenius公式的诠释——以硝酸异丙酯与自由基反应为例  

Interpretation of Arrhenius Formula by Transition State Theory:Taking the Reaction of Isopropyl Nitrate with Radicals as an Example

作　　者：孙翠红[1] 许保恩[1] 刘迎 杨静 吕立强[1] Cuihong Sun;Baoen Xu;Ying Liu;Jing Yang;Liqiang Lv(College of Chemical Engineering,Shijiazhuang University,Shijiazhuang 050035,China.)

机构地区：[1]石家庄学院化工学院,石家庄050035

出　　处：《大学化学》2024年第1期320-324,共5页University Chemistry

基　　金：河北省高等教育教学改革研究与实践项目(2021GJJG541);河北省教育科学研究“十三五”规划2020年度重点资助课题(2002051);石家庄市教育科学研究“十四五”规划课题(2021250);石家庄学院一流本科课程(YLKC-202104)。

摘　　要：大学物理化学教学中,Arrhenius公式阐述了反应的速率常数与温度及活化能的关系,但是,单纯从公式的表达式进行讲解,难免枯燥乏味,不利于学生理解和掌握。本文以硝酸异丙酯与Cl原子、OH和NO_(3)自由基反应为例,基于反应的势能面,用过渡态理论计算不同温度下反应的速率常数,直观形象地分析了在不同反应能垒时,反应速率常数随温度的变化情况,以期帮助学生从本质上理解Arrhenius公式,拓宽他们的知识面,培养其科学探究的意识和能力。In the teaching of university-level physical chemistry,the Arrhenius formula elucidates the relationship between the rate constant of a reaction,temperature,and activation energy.However,it is difficult for students to understand and master the formula simply from its expression.Taking the reaction of isopropyl nitrate with Cl atoms,OH and NO_(3) radicals as examples,the rate constants of the reactions at different temperatures were calculated based on the potential energy surface by the Transition State Theory.The change trends of rate constants with temperature for the reactions with different energy barriers have been visually analyzed.We hope to help students understand Arrhenius formula in essence by analyzing specific cases,so as to broaden their knowledge and cultivate their scientific inquiry ability.

关 键 词：动力学 势能面 速率常数 温度 

分 类 号：O64[理学—物理化学] O6[理学—化学]