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Citation: ZHANG Heng, MA Ying, LIU Gang, SONG Qi-Sheng, YUAN Shi-Ling. Calculating the Intermolecular Weak Interactions: Constructing the Potential Energy Surface of Hydrogen and Halogen Bond[J]. University Chemistry, ;2017, 32(5): 44-48. doi: 10.3866/PKU.DXHX201611034 shu

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

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250199, P. R. China

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.
- Hydrogen bond,
- Halogen bond,
- Potential energy surface,
- Computational chemistry
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