A minimum Gaussian lobe representation of 3d orbitals

被引：9

作者：

Shillady, D. D. ^{[1
]}

Richardson, F. S. ^{[1
]}

机构：

[1] Univ Virginia, Dept Chem, Charlottesville, VA 22903 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 04期

关键词：

D O I：

10.1016/0009-2614(70)85094-1

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：

A three spherical gaussian mimic for 3d orbitals has been fitted to yield an energy of -0.055 555 256 56 and < r(2)> = 124.007 73479. Although there is cantamination by other gerade orbitals, the computitional economy outweighs a pure l = 2 description, especially for second-row atoms in molecular SCF calculations.

引用

页码：359 / 363

页数：5

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