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- W1462500973 abstract "This chapter discusses the theory of X-ray scattering and provides the derivation of electron densities from X-Ray scattering amplitudes. Even though X-ray diffraction is conventionally used for the determination of atomic positions, the X-ray scattering amplitudes depends directly on the electronic wavefunction, from which atomic positions can only be derived under the assumption of coincidence of the nuclear positions and the centroids of electronic charge. The comparison of theoretical and experimental densities is discussed, and the functions based on experimental densities are reviewed. In addition to Fourier methods, least-squares fitting of density functions may be accomplished directly in scattering space analogous to least-squares adjustment of atomic parameters in conventional crystallography. The chapter briefly mentions the valence shell deformation methods. The space-filling properties of formalisms, including atomic dipole, quadrupole, octopole, and hexadecapole terms may be judged from the molecular density maps based on the multipole expansion coefficient." @default.
- W1462500973 created "2016-06-24" @default.
- W1462500973 creator A5042270222 @default.
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- W1462500973 date "1977-01-01" @default.
- W1462500973 modified "2023-10-12" @default.
- W1462500973 title "Accurate X-Ray Diffraction and Quantum Chemistry: The Study of Charge Density Distributions" @default.
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- W1462500973 doi "https://doi.org/10.1016/s0065-3276(08)60577-8" @default.
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