Abstract A computational chemistry experiment is introduced for senior undergraduates in this paper. Determination of H2O2 dihedral angle is performed at room temperature by combination of statistical thermodynamics with quantum chemical calculation method. The present result is well consistent with the experimental one. This example largely helps students to understand knowledge of structural chemistry and physical chemistry, especially to have an intuitive understanding of nature of statistical thermodynamics. This favors increase of students' ability to deal with problems with statistical thermodynamics in their future scientific career.
ZHANG Ru-Bo, ZHANG Shao-Wen. Determination of H2O2 Dihedral Angle: An Experiment of Statistical Thermodynamics Combined with Quantum Chemistry[J]. Chinese Journal of Chemical Education, 2021, 42(24): 50-53.
