Molecular form factors in X-ray crystallography

P.P.M. Groenewegen, D. Feil

Research output: Contribution to journal › Article › Academic

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Abstract

The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular wavefunctions, as well as for the corresponding isolated-atoms arrangement. The merits of the different form factors obtained are tested on experimental single-crystal X-ray diffraction data for NH4F. It appears that the quality of the form factor is determined by the number of centres in the wavefunction basis rather than by the wavefunction energy.
Original languageEnglish
Pages (from-to)444-450
JournalActa crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography
Volume25
DOIs
Publication statusPublished - 1969

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crystallography
X-ray diffraction
crystal
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energy
method
calculation
analysis
electronics

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Groenewegen, P.P.M. ; Feil, D. / Molecular form factors in X-ray crystallography. In: Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography. 1969 ; Vol. 25. pp. 444-450.
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Groenewegen, PPM & Feil, D 1969, 'Molecular form factors in X-ray crystallography' Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography, vol. 25, pp. 444-450. https://doi.org/10.1107/S0567739469000891

Molecular form factors in X-ray crystallography. / Groenewegen, P.P.M.; Feil, D.

In: Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography, Vol. 25, 1969, p. 444-450.

Research output: Contribution to journal › Article › Academic

TY - JOUR

T1 - Molecular form factors in X-ray crystallography

AU - Groenewegen, P.P.M.

AU - Feil, D.

PY - 1969

Y1 - 1969

N2 - The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular wavefunctions, as well as for the corresponding isolated-atoms arrangement. The merits of the different form factors obtained are tested on experimental single-crystal X-ray diffraction data for NH4F. It appears that the quality of the form factor is determined by the number of centres in the wavefunction basis rather than by the wavefunction energy.

AB - The calculation of molecular form factors from ab initio molecular electronic wavefunctions is discussed, and a scheme for application to X-ray diffraction structure analysis is given. The method is used to calculate the form factor of the NH+4 molecular ion from three accurate molecular wavefunctions, as well as for the corresponding isolated-atoms arrangement. The merits of the different form factors obtained are tested on experimental single-crystal X-ray diffraction data for NH4F. It appears that the quality of the form factor is determined by the number of centres in the wavefunction basis rather than by the wavefunction energy.

U2 - 10.1107/S0567739469000891

DO - 10.1107/S0567739469000891

M3 - Article

VL - 25

SP - 444

EP - 450

JO - Acta crystallographica Section A: Foundations of crystallography

JF - Acta crystallographica Section A: Foundations of crystallography

SN - 0108-7673

ER -

Groenewegen PPM, Feil D. Molecular form factors in X-ray crystallography. Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography. 1969;25:444-450. https://doi.org/10.1107/S0567739469000891

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