エクセルワークシート上に等高線をプロットするプログラムの作成とその軌道関数の作図への応用

概要

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We have built up a program for drawing the contour map on the excel worksheet using the VBA (Visual Basic for Application). In this program first the rectangular, where the contour map with specified values are drawn, is divided into many small triangles and then we investigate whether the contour across a given triangle. Then we tie up the points on which the contour runs. Finally the contour on the x and y coordinates of real space are linearly transformed to those of the excel worksheet. We have drawn the contour maps of 1s, 2s, 2p, 3p 3d atomic orbitals, sp, sp^2, sp^3 hybrid orbitals, and 1sσ_g, 1sσ_u of H^+_2 molecular orbitals, HOMO's (Highest Occupied Molecular Orbital) and LUMO's (Lowest Unoccupied Molecular Orbital) of ethylene, butadiene, benzene and naphthalene. These contour maps provide a comprehensible tool for the interpretation and understanding of the chemical bonds.
沼津工業高等専門学校の論文
2004-01-31