Mathematical Expression and Visualization of the Atomic Orbital
LIU Ying-Tao1, LU Rui1, LI Zhong-Wei2
1. School of Chemistry and Chemical Engineering, National Demonstration Center for Experimental Chemistry Education, Ningxia University, Yinchuan 750021, China;
2. Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116000, China
Abstract Gaussian basis sets are popularly used in quantum chemistry. But it is the Slater-type functions which described the single-electron wave function more exactly. This article introduces the differences between them and explains the reason why Gaussian basis sets are employed more popularly. At the same time when introduce these concepts, the functions are also plotted by the gnuplot which is a free software for visualizing functions. The codes are also provided for students to better understanding the physical concepts and the abstract mathematics functions.
LIU Ying-Tao, LU Rui, LI Zhong-Wei. Mathematical Expression and Visualization of the Atomic Orbital[J]. Chinese Journal of Chemical Education, 2019, 40(12): 74-78.
No references of article
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