DOI: 10.1063/1.457713. Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering

Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering

10.1063/1.457713

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Ruedenberg, K., & Schwarz, W. H. E. (1990). Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering. The Journal of Chemical Physics, 92(8), 4956â4969.

Authors 2

Klaus Ruedenberg (first)
W. H. Eugen Schwarz (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:22 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:03 a.m.)
Issued	35 years, 4 months ago (April 15, 1990)
Published	35 years, 4 months ago (April 15, 1990)
Published Print	35 years, 4 months ago (April 15, 1990)

Funders 0

None

BibTeX

@article{Ruedenberg_1990, title={Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering}, volume={92}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.457713}, DOI={10.1063/1.457713}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ruedenberg, Klaus and Schwarz, W. H. Eugen}, year={1990}, month=apr, pages={4956–4969} }

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