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

共 38 条

[1] SINGLET-TRIPLET SPLITTINGS AS OBTAINED FROM X-ALPHA-SCATTERED WAVE METHOD - THEORETICAL-ANALYSIS [J].

BAGUS, PS ;

BENNETT, BI .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) :143-148

[2]

Balzani V., 1970, PHOTOCHEMISTRY COORD

[3] USE OF X-RAY PHOTOELECTRON SPECTROSCOPY TO STUDY BONDING IN CR, MN, FE, AND CO COMPOUNDS [J].

CARVER, JC ;

CARLSON, TA ;

SCHWEITZER, GK .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (02) :973-+

[4] XALPHA MULTIPLE-SCATTERING CALCULATIONS ON COPPER PORPHINE [J].

CASE, DA ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6182-6194

[5]

GOURSOT A, 1978, NOUV J CHIM, V2, P469

[6]

Hamilton W.C., 1968, HYDROGEN BONDING SOL

[7] LIGAND-FIELD THEORY AND METAL-LIGAND FORCE CONSTANTS [J].

HANCOCK, RD ;

EVERS, A .

JOURNAL OF INORGANIC & NUCLEAR CHEMISTRY, 1973, 35 (07) :2558-2561

[8] LIGAND-FIELD INTERPRETATION OF QUANTUM YIELDS OF PHOTOSOLVATION OF D6 COMPLEXES [J].

INCORVIA, MJ ;

ZINK, JI .

INORGANIC CHEMISTRY, 1974, 13 (10) :2489-2494

[9]

ITAWA M, 1973, ACTA CRYSTALLOGR B, V29, P822

[10]

Johnson K. H., 1973, ADV QUANTUM CHEM, V7, P143

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