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Showing 1 to 6 of 6 for “"electron density distributions"”.
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A study of the crystal chemistry, electron density distributions, and hydrogen incorporation in the Al₂SiO₅ polymorphs
… a graphical representation of the localized electron probability density. Six distinct types of ELF isosurfaces were observed in the Al₂SiO₅ polymorphs resulting from differences in the geometry, coordination, and coordinated cation atomic number surrounding the oxygens within the crystal …
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Bonding properties of coordinated polyhedra in molecules and crystals
Force constants and electron density distributions in coordination polyhedra in molecules and crystals are modeled using Hartree-Fock molecular orbital methods. Model bond-stretching force constants calculated for coordination polyhedra in a series of nitride, oxide and sulfide molecules are ~ …
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A study of the promolecule radius of nitrides, oxides and sulfides and of the bond critical point properties of the electron density distribution in nitrides
… cations and atomic radii when bonded to highly electronegative cations. In the second study, molecular orbital calculations were completed on a series of small molecules containing the nitride anion. Bond type can be characterized by studying the systematics of parameters derived from the bond …
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Spectroscopic Measurements of Magnetic Field and Electron Density on Wire Array and Laser Plasmas
Magnetic field and electron density distributions within plasmas are crucial parameters in the study of high energy density laboratory plasmas. These measurements are challenging because often the magnetic fields undergo significant spatial and temporal fluctuations. Of the few measurement …
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Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures
The modified electron gas (MEG) model has been used to generate ionic model CaCO₃ crystals in the calcite, aragonite, diopside, and perovskite structure types. For calcite and aragonite, the model predicts shorter CO bonds and larger bulk moduli than observed. Modeling of the thermochemistry of …
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S=N versus S+-N-
… compounds in terms of their experimental electron density distribution: Sulfurdiimide S(NtBu)2 (I), sulfurtriimide S(NtBu)3 (II), methyl(diimido)sulfinic acid H(NtBu)2SMe (III) and methylene-bis(triimido)sulfonic acid CH2{S(NtBu)2(HNtBu)}2 (IV). The electron density was determined by …