SCF calculations of the electronic structures of the sulfate and perchlorate ions by the scattered-wave model

被引：65

作者：

Johnson, K. H. ^{[1
]}

Smith, F. C., Jr. ^{[1
]}

机构：

[1] MIT, Ctr Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 05期

关键词：

D O I：

10.1016/0009-2614(70)80167-1

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：

The scattered-wave model, a new approach to calculating the electronic structures of complex polyatomic molecules, has been applied to the sulfate and perchlorate ions. The generation of self-consistent Hartree-Fock-Slater molecular orbitals by this technique requires a minimal amount of computational effort.

引用

页码：541 / 544

页数：4

共 18 条

[1]

Brent Siegbahn K., 1967, ESCA ATOMIC MOL SOLI

[2]

Gaunt J.A., 1929, PHILOS T R SOC LON A, V228, P151, DOI DOI 10.1098/RSTA.1929.0004

[3]

Herman F., 1963, ATOMIC STRUCTURE CAL

[4]

HILLIER IH, 1970, INT J QUANTUM CHEM, V4, P203