Practice in Graphing Molecular-Orbitals by Using Microsoft Excel (2)

- Ionic Character, Polarization Function, and Penetration -

Abstract

By using Microsoft Excel in university courses, we present some practical studies on showing the effects of ionic character in LiH and of polarization function in H₂⁺ by drawing the three-dimensional contour plots of their molecular-orbitals. Furthermore, drawing the graph of the radical distribution function on penetration has been added to the practice reported in our previous paper [J. Comput. Chem. Jpn., 9, 177 (2010)]. The practices have a large educational impact on understanding of molecular orbitals under various restraints such as time limitation.