CALCULATION OF ELECTROSTATIC POTENTIALS FROM MULTIPOLE CHARGE-DENSITIES

被引：2

作者：

DEBONDT, HL ^{[1
]}

BLATON, NM ^{[1
]}

PEETERS, OM ^{[1
]}

DERANTER, CJ ^{[1
]}

机构：

[1] CATHOLIC UNIV LEUVEN,INST FARMACEUT WETENSCHAPPEN,ANALYT CHEM & MED FYSIOCHEM LAB,B-3000 LOUVAIN,BELGIUM

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1993年 / 208卷

关键词：

MOLECULAR ELECTROSTATIC POTENTIAL; EXPERIMENTAL ELECTRON DENSITIES; MULTIPOLES;

D O I：

10.1524/zkri.1993.208.Part-2.167

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

A rigorous analytical expression is derived for the electrostatic potential 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.

引用

页码：167 / 174

页数：8

共 50 条

[31] ELECTRONIC CHARGE-DENSITIES AND THE RECURSION METHOD
JONES, R
LEWIS, MW
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1984, 49 (01): : 95 - 100
[32] MODELING ELECTROSTATIC POTENTIAL FROM EXPERIMENTALLY DETERMINED CHARGE-DENSITIES .1. SPHERICAL-ATOM APPROXIMATION
GHERMANI, NE
BOUHMAIDA, N
LECOMTE, C
ACTA CRYSTALLOGRAPHICA SECTION A, 1993, 49 : 781 - 789
[33] HIGHER-ORDER VACUUM POLARIZATION CHARGE-DENSITIES FOR SPHERICAL SYMMETRIC EXTERNAL POTENTIALS
SOFF, G
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1989, 11 (01): : 29 - 36
[34] POLYATOMIC FORCE CONSTANTS FROM CHARGE-DENSITIES AND FIELD GRADIENTS
BARTLETT, RJ
PARR, RG
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12): : 5828 - 5837
[35] CHARGE-DENSITIES FROM BRAGG X-RAY EXPERIMENT
STEWART, RF
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1977, 22 (03): : 305 - 305
[36] METAL PHTHALOCYANINE GROUND-STATES - COVALENCE AND ABINITIO CALCULATION OF SPIN AND CHARGE-DENSITIES
REYNOLDS, PA
FIGGIS, BN
INORGANIC CHEMISTRY, 1991, 30 (10) : 2294 - 2300
[37] EFFECTIVE CHARGE-DENSITIES AND CURRENT DENSITIES IN ISOTROPIC CHIRAL MEDIA
FLOOD, KM
JAGGARD, DL
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION, 1995, 12 (01): : 177 - 183
[38] CHARGE-DENSITIES IN FCC TRANSITION-METALS
JOHNSTON, NA
SHOLL, CA
SMITH, PV
JOURNAL OF PHYSICS F-METAL PHYSICS, 1983, 13 (05): : 945 - 952
[39] PSEUDOPOTENTIAL CHARGE-DENSITIES OF TRIGONAL SE AND TE
SCHLUTER, M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, : 527 - 532
[40] STRUCTURE OF POLYELECTROLYTE SOLUTIONS AT INTERMEDIATE CHARGE-DENSITIES
ESSAFI, W
LAFUMA, F
WILLIAMS, CE
MACRO-ION CHARACTERIZATION: FROM DILUTE SOLUTIONS TO COMPLEX FLUIDS, 1994, 548 : 278 - 286

← 1 2 3 4 5 →