University Chemistry ›› 2022, Vol. 37 ›› Issue (2): 2108101.doi: 10.3866/PKU.DXHX202108101

Special Issue:

• Chemistry Laboratory • Previous Articles     Next Articles

Bonding Analysis of AB4-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment

Wenhua Xu, Anyang Li(), Kefen Yue   

  • Received:2021-08-31 Accepted:2021-10-19 Published:2021-11-19
  • Contact: Anyang Li


A research-oriented computational chemistry experiment for senior undergraduates is presented. The AB4-type oxyacid negative ions of the main group elements are examples of the types of chemical bonding discussed in theoretical courses of inorganic and structural chemistry, yet the results are controversial. In this experiment, we use common quantum chemistry software to analyze chemical bonding, verify assumptions, and draw conclusions by computational chemistry methods. Through this experiment, students will practice the use of quantum chemical calculations and thus deepen their understanding of basic chemical knowledge.

Key words: Molecular orbital theory, Chemical bond, Computational chemistry experiment