量子化学和统计热力学结合的实验:确定过氧化氢二面角

Determination of H_(2)O_(2) Dihedral Angle: An Experiment of Statistical Thermodynamics Combined with Quantum Chemistry

介绍一个面向高年级本科生的计算化学实验。通过量子化学计算与统计热力学方法相结合,预测了298 K时过氧化氢的二面角,并与实验值进行比较。通过这一应用实例,使学生能够深入理解结构化学和物理化学的相关理论知识,尤其是对统计热力学的本质有一个直观认识,提升学生利用统计热力学处理科学问题的能力。

A computational chemistry experiment is introduced for senior undergraduates in this paper. Determination of H_(2)O_(2)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.