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Full-Text Articles in Physical Sciences and Mathematics
3d Pictorial Representations Of O2- And Ho2 Compared To Dft Results, Tzu-Hsiang Huang, Joseph D. Alia
3d Pictorial Representations Of O2- And Ho2 Compared To Dft Results, Tzu-Hsiang Huang, Joseph D. Alia
Chemistry Publications
The Linnett Double Quartet (LDQ) (1) and Bohr Orbit Bonding (BOB) (2) methods were used to accurately represent the spin density distribution for superoxide (O2 -) and hydroperoxyl radical (HO2). These structural pictures were superimposed on the spin density plot produced by DFT. The Valency Interaction Formula (VIF) method (3) was also applied to these molecules and it matched the NBOs from NBO analysis of DFT results. The interaction between O2 - and H2O were analyzed and the stronger basicity of the beta-spin electrons of superoxide was identified by looking at the LDQ structure and confirmed with NBO analysis. The …
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
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 …