MULTIPLE-SCATTERING X-ALPHA CALCULATIONS OF THE ELECTRONIC-STRUCTURE OF CO(NH3)63+ - RELATED PHOTO-CHEMICAL PROPERTIES AND COMPARISON WITH CO(CN)63-

被引：12

作者：

GOURSOT, A ^{[1
]}

PENIGAULT, E ^{[1
]}

机构：

[1] UNIV GENEVA, DEPT CHIM PHYS, CH-1211 GENEVA 4, SWITZERLAND

来源：

CHEMICAL PHYSICS | 1979年 / 38卷 / 01期

关键词：

D O I：

10.1016/0301-0104(79)85047-8

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：

Molecular orbital calculations using the all electron slef-consistent-field multiple scattering Xα method have been carried out for the cation Co(NH3)63+ and lead to a description of the electronic structure of this complex in its ground state. The UV-visible absorption spectrum is easily interpreted. A discussion of the molecular orbitals composition leads to conelations with the photochemical properties. © 1979.

引用

页码：11 / 19

页数：9

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