EVALUATION OF FOURIER-TRANSFORM OF 2-CENTER CHARGE-DISTRIBUTION FOR ARBITRARY SLATER-TYPE ORBITALS

被引：22

作者：

GUIDOTTI, C ^{[1
]}

ARRIGHINI, GP ^{[1
]}

MARINELLI, F ^{[1
]}

机构：

[1] UNIV PISA,IST CHIM FIS,I-56100 PISA,ITALY

来源：

THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 02期

关键词：

Two-center Slater-type orbital product; Fourier transform of ∼;

D O I：

10.1007/BF00548829

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Fourier transform of two-center charge distributions corresponding to arbitrary Slater-type orbitals are evaluated by a Gaussian quadrature procedure without any preliminary series expansion of the integrand. Convergence and accuracy of the method are discussed and illustrated. © 1979 Springer-Verlag.

引用

页码：165 / 173

页数：9

共 9 条

[1]

Abramowitz M., 1965, HDB MATH FUNCTIONS

[2] EFFECTS OF ELECTRON CORRELATION IN X-RAY + ELECTRON DIFFRACTION [J].