分子间弱相互作用的计算——构建氢键、卤键势能面

介绍一个面向大三下学期本科生的计算化学实验。通过量子化学计算对比研究两种分子间弱相互作用——氢键和卤键的势能面,使学生对势能面的概念及两种弱相互作用的区别有一定的直观认识。通过实际上机操作,初步了解Gaussian、Gaussview及Origin等计算化学相关软件的使用,并深入理解结构化学及计算化学课程中所学的理论知识。

Calculating the Intermolecular Weak Interactions: Constructing the Potential Energy Surface of Hydrogen and Halogen Bond

A computational chemistry experiment for the second semester junior was introduced. Two typical molecular weak interactions, i.e. hydrogen bond and halogen bond were investigated by constructing their potential energy surfaces using computational quantum mechanics method. The using of Gaussian, Gaussview and Origin software will be introduced. Students can get an intuitive understanding of the difference between these two intermolecular interactions, and the concept of potential energy surface. An in-depth understanding of structural chemistry and computational chemistry theoretical knowledge can be acquired.