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• W2018261461 abstract "Electron density maps are obtained for PN, P2, MgO, PO, PO−, PO2−, SO, SiH4, PH3, and H2S using SCF–LCAO–MO wavefunctions. Difference maps are employed to compare the molecular charge distributions with the constituent atomic densities. Quantitative dissimilarities are found to exist between near-minimum basis set SCF and near-Hartree–Fock total densities, but difference maps are similar provided the atomic wavefunctions employed are of the same accuracy as the molecular functions. Covalent and ionic charge distributions are contrasted; trends among the oxides and hydrides are noted. Addition of the heavy-atom 3d orbitals to minimum basis sets increases the electron density in the bonding regions. The optimum size of the 3d orbitals is discussed." @default.
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• W2018261461 date "1970-05-01" @default.
• W2018261461 modified "2023-10-17" @default.
• W2018261461 title "Self-Consistent Field Electron Distributions in Molecules with Second-Row Elements" @default.
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• W2018261461 doi "https://doi.org/10.1063/1.1673722" @default.
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