Practice in Graphing Molecular-Orbitals by Using Microsoft Excel (2) - Ionic Character, Polarization Function, and Penetration -

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  • Ｍｉｃｒｏｓｏｆｔ　Ｅｘｃｅｌを用いた分子軌道の描画の実習（２）　　－　イオン性，分極関数，貫入　－
  • Microsoft Excel オ モチイタ ブンシ キドウ ノ ビョウガ ノ ジッシュウ 2 イオンセイ ブンキョク カンスウ カンニュウ
  • Practice in Graphing Molecular-Orbitals by Using Microsoft Excel (2)
  • - Ionic Character, Polarization Function, and Penetration -
  • - イオン性，分極関数，貫入 -

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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.

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