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  1. 1 Acta Physica Polonica A

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  1. 1 1996

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  1. 1 Amberger H.

  2. 1 Jank S.

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

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Jank S., Amberger H.
Acta Physica Polonica A
|
1996
|
vol. 90
|
issue 1
21-32
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.
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