使用MATLAB绘制原子轨道和电子云图形  

Drawing atomic orbital and electronic cloud using MATLAB

作　　者：刘平[1] 张大顺[1] 

机构地区：[1]常德师范学院化学化工系,湖南常德415000

出　　处：《计算机与应用化学》2003年第4期533-536,共4页Computers and Applied Chemistry

基　　金：湖南省教育厅科研资助项目

摘　　要：绘制原子轨道和电子云图形是量子化学、结构化学研究和教学的重要内容。以氢原子为例,以MATLAB为程序开发语言,设计了一种精确、快速、简便地绘制原子轨道和电子云图形的应用程序。介绍了该程序设计的过程,给出了源程序和运行结果示例,并讨论了MATLAB的三维球坐标图形、四维图形的绘制技术。研究结果表明MATLAB是解决结构化学数值计算和数据可视化问题的一种非常有效的工具。To illustrate the atomic orbital and electronic cloud is an important part in the research and education of quantum chemistry and structural chemistry. Taking the hydrogen atom as an example, the author designs a precise, speedy and convenient application program to draw the atomic orbital and electronic cloud with MATLAB language. In the paper, the author introduces the procedure of programming, appends the code and results, and discusses the MATLAB techniques of 3-dimensional and 4-dimensional illustration. It is shown that MATLAB is a powerful tool to numerical calculation and data visualization in structural chemistry.

关 键 词：MATLAB 原子轨道 电子云 图形绘制 结构化学 量子化学 

分 类 号：O641.12[理学—物理化学] O6-39[理学—化学]