ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Molecular form factors in X-ray crystallography (1969)

Groenewegen, P. P. M. ; Feil, D.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 25 (1969), S. 444-450

add to mindlist on the mindlist

Details

ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739469000891

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit