Applications of Computational Chemistry in Teaching of Physical Chemistry: Transition State Theory
SUN Bing-Qing1, ZHANG Ting2, LIU Lei2**
1. College of Resource and Environment, Anhui Science and Technology University, Fengyang 233100, China; 2. College of Chemical and Materials Engineering, Anhui Science and Technology University, Bengbu 233000, China
Abstract Transition state theory is an important part of the theory of reaction rate. A comprehensive understanding of this theory not only meets the teaching requirement of physical chemistry but also plays important roles in scientific research. Many abstract concepts of transition state theory can be visualized in the form of videos or graphics with the aid of computational chemistry, which would contribute to the study process of the students. In this paper, the isomerization process of hydrocyanic acid is chosen as a teaching case. With the aid of computational chemistry, detailed information of the potential energy surface, transition state, vibrational model, and the reaction pathway are obtained and transformed into videos.
SUN Bing-Qing, ZHANG Ting, LIU Lei. Applications of Computational Chemistry in Teaching of Physical Chemistry: Transition State Theory[J]. Chinese Journal of Chemical Education, 2023, 44(24): 103-109.
