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Conference Proceeding

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American Chemical Society National Meeting


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 is plotted for two electrons. The overall two-electron density plot is three- dimensional and can be shown using software such as Mathematica. The results show how the indistinguishability of the electrons as described by a wavefunction antisymmetric with respect to exchange of electrons reduces the probability that two electrons will simultaneously be at positions near each other in the box. This visualization can be helpful for students in physical chemistry or quantum chemistry classes to gain better understanding of the physical effects of antisymmetry of electrons with respect to exchange.




This oral presentation was presented at the 2024 Spring American Chemical Society National Meeting.

Mathematica treatment of 2-electron density of 3-electtrons in a 1D box.pdf (1141 kB)
Mathematica treatment of 2-electron density of 3-electrons in a 1D box

One-electron density from Slater determinant.pdf (80 kB)
One-electron density from Slater determinant

2-electron density of 3 electrons in a 1D box.pdf (136 kB)
2-electron density of 3 electrons in a 1D box

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Chemistry Commons