用MATLAB绘制原子轨道及杂化轨道角度部分图

摘要

原子轨道和杂化轨道是量子化学、 结构化学研究和教学的重要内容, 其图形能加深理解. 文章介绍了用MATLAB绘制原子轨道及杂化轨道角度部分图,通过设定surf(X,Y,Z,C)的第四个参数,以达到原子轨道的角度部分的正负值用不同的颜色表示. 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.%The Atomic orbital and hybrid orbit al is an important part in the research and education of quantum chemistry and structure chemistry. The graphical presentation can make students deeply understand them. It is illustrated to draw angular parts of the atomic orbital and the hybrid orbital with MATLAB and the different signs of the function are shown in the different color by setting the fourth parameter of function surf (X, Y, Z and C). The result shows that MATLAB is a powerful tool to solve the problems of numerical calculation and data visualization in structural chemistry.