CALCULATION OF ELECTROSTATIC POTENTIALS FROM MULTIPOLE CHARGE-DENSITIES

Authors
DEBONDT HL BLATON NM PEETERS OM DERANTER CJ
Citation
Hl. Debondt et al., CALCULATION OF ELECTROSTATIC POTENTIALS FROM MULTIPOLE CHARGE-DENSITIES, Zeitschrift fur Kristallographie, 208, 1993, pp. 167-174
Citations number
12
Categorie Soggetti
Crystallography
Journal title
Zeitschrift fur Kristallographie → ACNP
ISSN journal
00442968
Volume
208
Year of publication
1993
Part
2
Pages
167 - 174
Database
ISI
SICI code
0044-2968(1993)208:<167:COEPFM>2.0.ZU;2-K
Abstract
A rigorous analytical expression is derived for the electrostatic pote ntial originating from aspherical atomic multipole electron densities according to the Stewart or Hansen-Coppens charge density model with a Slater type radial electron distribution. Such models are widely used to determine charge distributions from high resolution single crystal diffraction experiments.