Hartree-Fock Compton profiles for the elements

Biggs, F.; Mendelsohn, Lawrence B.; Mann, Joseph B.

doi:10.1016/0092-640x(75)90030-3

Cited by 875 publications

(334 citation statements)

References 22 publications

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“…Compton scattering can be modeled adequately in the peak region using impulse approximation Compton profiles 18 in a Monte-Carlo simulation 17 (see Fig. 5).…”

Section: Photon Scattering From Free Atomsmentioning

confidence: 99%

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X-Ray Scattering and Fluorescence From Atoms and Molecules

Southworth

Young

Kanter

et al. 2000

Photoionization and Photodetachment

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“…Compton scattering can be modeled adequately in the peak region using impulse approximation Compton profiles 18 in a Monte-Carlo simulation 17 (see Fig. 5).…”

Section: Photon Scattering From Free Atomsmentioning

confidence: 99%

“…The coincidence spectrum is compared to the impulse approximation Compton profile from Ref. 18. Note that the onset of scattering is displaced from the incident energy, 40…”

Section: Acknowledgementsmentioning

confidence: 99%

X-Ray Scattering and Fluorescence From Atoms and Molecules

Southworth

Young

Kanter

et al. 2000

Photoionization and Photodetachment

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“…A correction for overlap of the two peaks at small angles is achieved by modeling the energy dependence of the Compton profile. The doubly differential Compton scattering cross-section is calculated using the impulse approximation (IA; Carlsson et al, 1982;Biggs et al, 1975). The Compton scattering is calculated for each subshell, and energy conservation is used to restrict the high-energy tail from each shell.…”

Section: Removal Of Inelastic Scattering Backgroundsmentioning

confidence: 99%

X‐ray and Neutron Diffuse Scattering Measurements

Ice

Robertson

Sparks

2012

Characterization of Materials

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Diffuse scattering from crystalline solid solutions is used to measure local compositional order among the atoms, dynamic displacements (phonons), and mean species‐dependent static displacements. It can also provide information on defects including vacancies, interstitials, dislocations and truncated sample dimensions. In locally ordered alloys, fluctuations of composition and interatomic distances break the long‐range symmetry of the crystal within local regions and contribute to the total energy of the alloy. Local ordering can be a precursor to a lower temperature equilibrium structure that may be unattainable because of slow atomic diffusion. In addition to local atomic correlations, neutron diffuse scattering methods can be used to study the local short‐range correlations of the magnetic moments. Interstitial defects, as opposed to the substitutional disorder defects described above, also disrupt the long‐range periodicity of a crystalline material and give rise to diffusely scattered x‐rays, neutrons, and electrons. This article will concentrate on the use of diffuse x‐ray and neutron scattering from single crystals to measure local chemical correlations and chemically specific static displacements. Particular emphasis is placed on the use of resonant (anomalous) x‐ray techniques to extract information on atomic size from binary solid solutions with short‐range order. By separating this diffuse intensity into its component parts we are able to recover pair correlation probabilities for the three kinds of pairs in a binary alloy. The interpretation of diffuse scattering associated with dynamic displacements of atoms from their average crystal sites are discussed briefly in this article.

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“…The valence-electron CPs of the confined and bulk samples were obtained by subtracting the theoretical core electron profile contribution from the experimental profiles. The theoretical coreprofile contribution was taken based on the free-atom Hartree-Fock simulations 12 where we have treated oxygen (1s) 2 as the core electrons, and finally as we are comparing the subtle shape changes of the CPs between the bulk and the confined water, the CP's were carefully again renormalized to 8 valence electrons, for proper comparison. The water profile was in good agreement with an earlier theoretical model 14 and is shown in the inset of Fig.…”

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confidence: 99%