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Two-Electron Density Of Three Electrons In A 1d Box: A Model System For Visualizing Spin Correlation Due To Antisymmetry Of Electrons, Joseph D. Alia

Chemistry Publications

Visual models for understanding electron density distribution in molecules are useful for chemical reasoning. The Lewis structure for example compares well to one-electron density when all electrons are paired. Linnett Double Quartet structures compare well to some kinds of free radical species. These approaches do not show the behavior of the total electron wavefunction when two electrons near each other. This behavior is a two- electron property and can be visualized with the model of three electrons in a one- dimensional box. The two-electron density of the three electron wavefunction described as a slater determinent of 1D particle-in-a-box spin- orbitals …