Electronic Structure of Organometallic Complexes of f Elements. Are Molecular Orbital Calculations a Useful Tool for Spectroscopists?

• Authors: S. Jank , H. Amberger
• Languages of publication: EN

Abstracts

EN

The crystal field parameters of base-free (Me_{3}SiC_{5}H_{4})_{3}Pr, (C_{5}H_{5})_{3}Pr·NCCH_{3}, (C_{5}H_{5})_{3}La(NCCH_{3})_{2}:Pr, [Pr(C_{8}H_{8})]^{+} 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.

Keywords

EN

03.65.Sq; 71.70.Ch

Discipline

• 71.70.Ch: Crystal and ligand fields
• 03.65.Sq: Semiclassical theories and applications

• Journal: Acta Physica Polonica A
• Year: 1996
• Volume: 90
• Issue: 1
• Pages: 21-32

Dates

published

1996-07

Contributors

author

S. Jank

• Institut für Anorganische und Angewandte Chemie der Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany

author

H. Amberger

• Institut für Anorganische und Angewandte Chemie der Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany

Identifiers

DOI

10.12693/APhysPolA.90.21