An Introduction to Coding with Matlab: Simulation of X-ray Photoelectron Spectroscopy by Employing Slater’s Rules
An Introduction to Coding with Matlab: Simulation of X-ray Photoelectron Spectroscopy by Employing Slater’s Rules
复制标题
Matlab 编码简介：利用 Slater 规则模拟 X 射线光电子能谱
DOI：
10.1021/acs.jchemed.9b00236
复制
发表时间：
2019
影响因子：
3
通讯作者：
A. A. Fisher
中科院分区：
文献类型：
--
作者：
A. A. Fisher
近年来，模拟化学系统和评估实验数据的计算方法获得了巨大的发展势头。更强大的计算机和先进软件的出现有助于实现这一目标。这份手稿提出了一个实践活动，训练学生在Matlab框架内的基本编码技能。此外，学生能够使用斯莱特规则模拟各种元素的X射线光电子能谱（XPS）光谱，斯莱特规则是计算化学的基石，也是许多本科课程的关键主题。本文介绍了一个半加工镉XPS的例子，从该例子可以计算3d电子的XPS结合能。然后将结果与实验值进行比较。接近的协议（10%以内）提供了一个真实的学生满意度和计算技术的价值升值的感觉。进一步的元素和电子配置随后探索。总之，这实际发展量子化学，光谱学和编码技能同时领域的理解。
Computational approaches toward simulating chemical systems and evaluating experimental data has gathered great momentum in recent years. The onset of more powerful computers and advanced software has been instrumental to this end. This manuscript presents a hands-on activity which trains students in basic coding skills within the Matlab framework. Moreover, students are able to simulate X-ray photoelectron spectroscopy (XPS) spectra of various elements using Slater’s rules, a cornerstone of computational chemistry and a key topic in many undergraduate courses. A semiworked cadmium XPS example is introduced herein from which the XPS binding energy of the 3d electron may be calculated. Results are then compared with experimental values. The close agreement (within 10%) offers a real sense of student satisfaction and an appreciation of the value of computational techniques. Further elements and electronic configurations are subsequently explored. In sum, this practical develops understanding in the areas of quantum chemistry, spectroscopy, and coding skills simultaneously.