Abstract
Original language | English |
---|---|
Pages (from-to) | 444-450 |
Journal | Acta crystallographica Section A: Crystal physics, diffraction, theoretical and general crystallography |
Volume | 25 |
DOIs | |
Publication status | Published - 1969 |
Fingerprint
Cite this
}
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 -