Interactively Applying the Variational Method to the Dihydrogen Molecule: Exploring Bonding and Antibonding
Interactively Applying the Variational Method to the Dihydrogen Molecule: Exploring Bonding and Antibonding
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交互式地将变分法应用于二氢分子：探索成键和反键
DOI：
10.1021/acs.jchemed.6b00017
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发表时间：
2016
影响因子：
3
通讯作者：
Nick C. Polfer
中科院分区：
文献类型：
--
作者：
V. Cruzeiro;A. Roitberg;Nick C. Polfer
在这项工作中，我们将介绍如何使用交互式平台作为强大的工具，让学生更好地探索量子化学中的基本问题：使用简单的高斯试验函数将变分方法应用于二氢分子。氢原子的理论方法非常简单，然而，二氢分子的复杂性显着增加。尽管如本工作所示，可以通过“笔和纸”获得二氢分子变分积分的解析表达式，但如果没有适当的工具，则无法完全理解该表达式。在这项工作中，“干”分析方程被实现到一个交互式平台中，该平台允许学生可视化结果（如概率密度和有意义的图表），使用参数，从而更深入地了解问题本身。拥有一个交互式环境也很重要，因为它可以最大程度地减少复杂性...
In this work we are going to present how an interactive platform can be used as a powerful tool to allow students to better explore a foundational problem in quantum chemistry: the application of the variational method to the dihydrogen molecule using simple Gaussian trial functions. The theoretical approach for the hydrogen atom is quite straightforward, however, the level of complexity increases considerably for the dihydrogen molecule. Although, as shown in this work, it is possible to obtain an analytical expression for the dihydrogen molecule variational integral by “pen-and-paper”, this expression cannot be completely appreciated without the proper tools. In this work the “dry” analytical equations were implemented into an interactive platform that allows the students to visualize results (like probability densities and meaningful graphs), play with parameters, and thus gain a deeper understanding of the problem itself. Having an interactive environment is also important as a way of minimizing compl...