大学化学 >> 2021, Vol. 36 >> Issue (8): 2012018.doi: 10.3866/PKU.DXHX202012018

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浅谈物理化学中过渡态的搜索方法

张欣(), 贺培楠   

  • 收稿日期:2020-12-11 录用日期:2021-01-25 发布日期:2021-02-07
  • 通讯作者: 张欣 E-mail:zhangxin@mail.buct.edu.cn
  • 作者简介:张欣, Email: zhangxin@mail.buct.edu.cn
  • 基金资助:
    国家自然科学基金(91741104)

Exploration of Transition State Search in Physical Chemistry

Xin Zhang(), Peinan He   

  • Received:2020-12-11 Accepted:2021-01-25 Published:2021-02-07
  • Contact: Xin Zhang E-mail:zhangxin@mail.buct.edu.cn

摘要:

在物理化学教学中,过渡态理论是化学动力学学习的重点和难点。通过三种计算方法搜索反应过渡态,并展示了温度对吉布斯自由能、反应速率常数的影响,让学生对过渡态和反应过程有更加直观、清晰的认识,帮助学生更好地丰富和理解化学动力学理论。

关键词: 过渡态, 化学动力学, 物理化学

Abstract:

In physical chemistry, transition state theory is the key and difficult point of chemical kinetics. In this work, three methods of computational chemistry are used to search for the reaction transition state, and the reaction rate constants at different temperatures are presented. This enables students to have a more intuitive and clear understanding of transition state and reaction mechanism, and helps them learn chemical kinetics more effectively.

Key words: Transition state, Chemical kinetics, Physical chemistry

MSC2000: 

  • G64