论文标题
化学课堂上的枫树量子化学包
Maple's Quantum Chemistry Package in the Chemistry Classroom
论文作者
论文摘要
提出了在计算机代数系统枫树中实现的量子化学软件包（QCP）的简介。 QCP结合了复杂的电子结构方法和Maple易于使用的图形界面，以实现分子的电子能量和特性的计算和可视化。在这里，我们描述了如何使用包装中提供的课程在化学课堂中使用QCP。特别是，氟化氢的分子轨道的计算和可视化，粒子在盒子中的应用在结合染料中，使用几何形状优化和次氯酸酸的正常模式分析以及甲烷燃烧的热力学。
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable computation and visualization of the electronic energies and properties of molecules. Here we describe how the QCP can be used in the chemistry classroom using lessons provided within the package. In particular, the calculation and visualization of molecular orbitals of hydrogen fluoride, the application of the particle in a box to conjugated dyes, the use of geometry optimization and normal mode analysis for hypochlorous acid, and the thermodynamics of combustion of methane.
