Diffraction des rayons X et des électrons par les molécules

Tavard, C.; Nicolas, Danièle; Rouault, Marcel

doi:10.1051/jcp/1967640540

Cited by 321 publications

(54 citation statements)

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“…2). excellent agreement with reported values (Wang, Sagar, Schmider & Smith, 1993;Tavard, Nicolas & Rouault, 1967). The Afcorr(S) curves are most pronounced in the region of low s values (between 0 and ca 5 to 15 ,~-1) corresponding essentially to the valence-shell electrons.…”

Section: Resultssupporting

confidence: 90%

Accurate elastic scattering factors for lithium to argon based on correlated wavefunctions

Meyer¹,

Müller²,

Schweig³

1995

Acta Cryst Sect A

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Elastic scattering factors (or atomic form factors)f (s) for Li to Ar have been derived in the first Born approximation from ab initio MR-SDCI (multireference singly and doubly excited configuration interaction) calculations which recover between 90 and 99% of the estimated total correlation energy. The correlation effects on f(s) are contrasted with the relativistic effects known from the literature. Atomic form factors are presented that take into account correlation and relativistic contributions in an additive manner.

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Section: Resultssupporting

confidence: 90%

Accurate elastic scattering factors for lithium to argon based on correlated wavefunctions

Meyer¹,

Müller²,

Schweig³

1995

Acta Cryst Sect A

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“…Theoretical estimates for the Compton scattering corrections use inelastic scattering intensities derived from wavefunctions calculated with Hartree Fock and minimal basis sets 89 , and with electron correlation using both the CISD and CCSD levels of theory and basis sets that include polarization and diffuse functions. 90,91 The Compton scattering calculations using CISD and CCSD theories agree accurately with incoherent scattering from experiment on water 92 .…”

Section: X-ray Scatteringmentioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

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“…This contribution may be calculated using data taken from published tables of theoretically calculated atomic incoherent X-ray intensities [li,e(s), s= sin 012], e.g. International Tables for X-ray Crystallography (1962), Cromer & Mann (1967), Cromer (1969), Tavard, Nicolas & Rouault (1967). These published intensities are however only tabulated for certain fixed values of s whereas in practice they may be needed for values of s other than these.…”

mentioning

confidence: 99%

“…These published intensities are however only tabulated for certain fixed values of s whereas in practice they may be needed for values of s other than these. It is convenient therefore to fit the tabulated data to an analytic function of s which may then be evaluated as required for any intermediate values of s. This has been done by Hajdu (1972) for the incoherent intensities calculated using Clementi wave functions by Tavard et al (1967) for the elements from 2 to 36 inclusive. An almost complete set of incoherent intensities has been calculated by Cromer & Mann (1967) for spherically symmetric free atoms and by Cromer (1969) for aspherical free atoms using SCF Hartree-Fock wave functions; only the intensities for elements from 95 to 101 inclusive are missing from the set.…”

mentioning

confidence: 99%