Electronic Resource
[S.l.]
:
International Union of Crystallography (IUCr)
Acta crystallographica
25 (1969), S. 464-470
ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
A novel method of calculating the molecular position in a lattice of known dimensions is presented. The repulsive lattice energy is approximated by a sum of quadratic nonbonded interatomic potential functions and the lattice energy sum is minimized by full-matrix least squares. The convergence range from arbitrary trial models is greater than the previously used steepest descent method using (exp-6) nonbonded potentials. Greatly increased speed of convergence is also obtained because of the inclusion of off-diagonal terms and the small number of repulsive interactions which are considered. The calculated packing models are sufficiently accurate to serve as a starting point for structure factor least-squares refinement based on diffraction data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739469000933
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