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

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