类氢原子径向分布函数可视化的R - Shiny应用

IF 2.9 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Marisa Rachek,  and , Benjamin P. Wilson*, 
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引用次数: 0

摘要

氢原子的径向分布函数在普通化学课程中作为概述进行了讨论,在物理化学课程中进行了详细的研究。虽然每一本相关的教科书都有高质量的图表来帮助学生掌握基本的理论,但在理解数学函数和轨道图之间的联系方面的差距可能会通过改进的教学工具得到部分纠正。这里展示的是一个R Shiny应用程序,它根据用户输入的前四个类氢原子,动态计算从1s到7i的每个轨道的相关拉盖尔多项式和径向函数。然后用径向函数Rnl(r)的gglot2、径向函数平方Rnl(r)2和归一化径向分布函数4π r2x Rnl(r)2生成图,可以改变三个图的r值范围。利用pracma软件包中的梯形积分法求解第三个图中用户自定义区域内的电子概率。然后将积分结果作为曲线下的阴影区域包含在图中,以阐明分布函数的重要性。该技术报告包括建议的问题集,以帮助教师在低年级和高年级化学课程中利用该应用程序来提高学生在量子化学方面的成果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
An R Shiny Application for Visualizing the Radial Distribution Functions of Hydrogen-Like Atoms

The radial distribution functions of the hydrogen atom are discussed as an overview in General Chemistry courses and examined in detail in Physical Chemistry. While every relevant textbook has quality figures to aid students in grasping the underlying theory, gaps in understanding the connection between mathematical functions and orbital diagrams may be partially corrected by improved instructional tools. Presented here is an R Shiny application that dynamically calculates the associated Laguerre polynomial and the radial function for every orbital from 1s to 7i based on user input for the first four hydrogen-like atoms. Plots are then produced with gglot2 of the radial function, Rnl(r), the radial function squared, Rnl(r)2, and the normalized radial distribution function, 4πr2× Rnl(r)2, with the ability to change the range of r values of the three plots. The trapezoidal integration method within the pracma package is used to solve for the electron probability within a user-defined region of the third plot. The result of the integration is then included in the plot as a shaded area under the curve to clarify the significance of the distribution function. This technology report includes suggested problem sets to assist instructors in lower and upper division chemistry courses utilizing the application to enhance student outcomes in quantum chemistry.

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来源期刊
Journal of Chemical Education
Journal of Chemical Education 化学-化学综合
CiteScore
5.60
自引率
50.00%
发文量
465
审稿时长
6.5 months
期刊介绍: The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.
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