势能面的构建:介绍一个计算化学综合实验

Construction of Potential Energy Surface:Computational Chemistry Comprehensive Experiment

介绍了山东大学国家一流课程分子模拟实验中的一个计算化学综合实验--势能面的构建。势能面作为连接量子化学计算与分子动力学模拟之间的桥梁,是分子模拟中最重要的一个基本概念,同时其涉及物理化学和理论化学中的诸多概念。通过典型实验构建几种体系的势能面对于学生深入理解其物理意义有重要帮助,同时在实验教学中结合山东大学理论计算化学前辈邓从豪的案例融入课程思政元素,以期培养学生求实创新严谨的科学态度,树立正确的人生价值观、家国情怀,以及自觉承担国家科技发展的责任意识。

In this paper,we mainly introduced“the construction of potential energy surface”,an experimental project in national first-class courses molecular simulation experiments of Shandong University.The potential energy surface serves as a bridge between quantum chemistry calculation and molecular dynamics simulation.It is the most important basic concept in molecular simulation,and it involves many concepts in physical chemistry and theoretical chemistry.It's helpful for students to understand the physical meaning by building several typical systems'potential energy surface.At the same time,we combined the case of Deng Conghao,the founder of theoretical and computational chemistry in Shandong University,into the ideological and political elements of the course in order to train students to be realistic and innovative,to help them establishing the correct value of life,national feelings,and consciously assume the responsibility of the country's scientific and technological development.