University Chemistry ›› 2021, Vol. 36 ›› Issue (8): 2012018.doi: 10.3866/PKU.DXHX202012018

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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


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