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

[11] JORGENSE.CK, 1972, MAT FYS MEDD DAN VID, V38, P1
[12] Jorgensen C. K, 1969, OXIDATION NUMBERS OX
[13] JORGENSEN CK, 1963, ADV CHEM PHYS, V5, P33
[14] JORGENSEN CK, 1976, STRUCT BOND, V30, P141
[15] AB-INITIO CALCULATION OF ELECTRONIC STRUCTURE AND SPECTRUM OF CO(NH3)63+ - COMPARISONS WITH ISOELECTRONIC COF63-
KALMAN, BL
RICHARDSON, JW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (09) : 4443 - +
[16] CO(3)-N BOND-LENGTH IN RELATION TO CO(2)-N BOND-LENGTH . CRYSTAL STRUCTURE OF HEXAAMMINECOBALT(3) IODIDE [CO(NH3)6]I3
KIME, NE
IBERS, JA
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 : 168 - &
[17] SELF-CONSISTENT-FIELD X ALPHA CLUSTER CALCULATIONS FOR GROUND STATE NE2 MOLECULE
KONOWALOW, DD
CALAIS, JL
CONNOLLY, JW
WEINBERGER, P
[J]. CHEMICAL PHYSICS LETTERS, 1972, 16 (01) : 81 - +
[18] ELECTRON-DIFFRACTION STUDY OF AMMONIA AND DEUTEROAMMONIA
KUCHITSU, K
GUILLORY, JP
BARTELL, LS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (06) : 2488 - &
[19] Linhard M., 1957, CHEM NEUE FOLGE, V11, P308
[20] MANFRIN MF, 1969, MOL PHOTOCHEM, V1, P387

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