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• W2016321311 startingPage "4956" @default.
• W2016321311 abstract "Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ‘‘atom in a molecule’’ is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated." @default.
• W2016321311 created "2016-06-24" @default.
• W2016321311 creator A5012486286 @default.
• W2016321311 creator A5087969901 @default.
• W2016321311 date "1990-04-15" @default.
• W2016321311 modified "2023-10-07" @default.
• W2016321311 title "Nonspherical atomic ground‐state densities and chemical deformation densities from x‐ray scattering" @default.
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• W2016321311 doi "https://doi.org/10.1063/1.457713" @default.
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