物理化学课程教学中过渡态理论的讲解——量化计算辅助教学实例

Explaining the Transition State Theory in Physical Chemistry——The Quantum Chemistry Aided Teaching Examples

针对物化教学中较抽象的过渡态理论知识点,提出量子化学计算辅助教学。以甲醛解离反应为教学实例,介绍了该反应路径中物质构型和能量的变化,详细列举了反应过渡态的结构参数,以及艾林方程的计算。通过实例教学,使该知识点内容具体化,有利于学生理解,提高了教学效果。

As transition state theory is an abstract knowledge in Physical Chemistry, we proposed the quantum chemistry calculation to assist the teaching. Given formaldehyde dissociation reaction for teaching examples, we described the changes in the structures and energies of the species in the reaction path, the detailed structural parameters of the transition state, and the calculation of Erin equation. Teaching by example, the content is specific, this method can help students understand the knowledge and improve the effectiveness of the teaching.