Electronic Structure of Organometallic Complexes of f Elements. Are Molecular Orbital Calculations a Useful Tool for Spectroscopists? |
| S. Jank and H.-D. Amberger Institut für Anorganische und Angewandte Chemie der Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany |
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| The crystal field parameters of base-free (Me3SiC5H4)3Pr, (C5H5)3Pr·NCCH3, (C5H5)3La(NCCH3)2:Pr, [Pr(C8H8)]+ and Nd[N(SiMe3)2]3 as model compound for Nd[CH(SiMe3)2]3 were inserted into the corresponding energy matrices of a model spin-free f1 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. |
| DOI: 10.12693/APhysPolA.90.21 PACS numbers: 03.65.Sq, 71.70.Ch |