Abstract:

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.

Key words: Hydrogen bond, Halogen bond, Potential energy surface, Computational chemistry