University Chemistry ›› 2021, Vol. 36 ›› Issue (2): 1912058.doi: 10.3866/PKU.DXHX201912058

• Chemistry Laboratory • Previous Articles     Next Articles

Quantum Chemistry Calculation Experiment on Activation Energy for Isomerization of HCN and HNC

Xiufang Xu()   

  • Received:2019-09-04 Accepted:2020-02-11 Published:2020-02-21
  • Contact: Xiufang Xu


On the basis of teaching content of computational chemistry course, we introduce a computational chemistry experiment to senior undergraduates. This experiment uses Gaussian 09, GaussView and UltraEdit softwares to search the transition state of $ \text{HCN}\rightleftharpoons \text{HNC} $ isomerization reaction, calculate the energies of reactant (HCN), transition state (TS) as well as the product (HNC), and consequently to obtain the reaction activation energy. Through this experiment, students will learn how to perform the energy calculation with the quantum chemistry calculation methods to obtain activation energy of a reaction.

Key words: Computational chemistry experiment, Quantum chemistry calculation, Gaussian 09 software, Activation energy