Electronic structure of organometallic complexes of f elements. Are molecular orbital calculations a useful tool for spectroscopists?

被引：36

作者：

Jank, S

Amberger, HD

机构：

[1] Inst. Anorganische und Angew. Chem., Universität Hamburg, 20146 Hamburg

来源：

ACTA PHYSICA POLONICA A | 1996年 / 90卷 / 01期

关键词：

D O I：

10.12693/APhysPolA.90.21

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The crystal field parameters of base-free (Me(3)SiC(5)H(4))(3)Pr, (C5H5)(3)Pr . NCCH3, (C5H5)(3)La(NCCH3)(2):Pr, [Pr(C8H8)](+) and Nd[N(SiMe(3))(2)](3) as model compound for Nd[CH(SiMe(3))(2)](3) were inserted into the corresponding energy matrices of a model spin-free f(1) system. Diagonalizing these matrices the crystal field splitting patterns of the f orbitals were calculated. These experimentally based molecular orbital schemes are compared with the results of previous model calculations.

引用

页码：21 / 32

页数：12

共 51 条

[1]

ADAM M, 1992, J ORGANOMET CHEM, V429, pC1

[2] ELECTRON-STRUCTURE OF METAL ORGANIC-COMPLEXES OF F-ELEMENTS .8. WHICH IS THE VALUE OF THE CRYSTAL-FIELD PARAMETER OF TRIS(NU-5-CYCLOPENTADIENYL)-LANTHANOID(III)-ADDUCTS [J].