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Issue J. Phys. Colloques
Volume 40, Number C4, Avril 1979
3rd International Conference on the electronic structure of the actinides
Page(s) C4-222 - C4-223
DOI http://dx.doi.org/10.1051/jphyscol:1979469

3rd International Conference on the electronic structure of the actinides

J. Phys. Colloques 40 (1979) C4-222-C4-223
DOI: 10.1051/jphyscol:1979469

Dirac-Fock one-centre expansion calculations on the molecular model systems ThH4 and UH6

P. Pyykkö1 et J.P. Desclaux2

1  Department of Physical Chemistry, Åbo Akademi, SF-20500 Åbo (Turku), Finland
2  DRF/CPN, C.E.N.-G., 85 X, F-38041 Grenoble Cedex, France


Résumé
On présente certains résultats de calculs relativistes Dirac-Fock à un centre pour les systèmes modèles ThH4 et UH6. Les hybridations, les distributions radiales et l'influence des 5f sur la distance de liaison sont discutées. Une valeur de 30 pm est prédite pour la contraction actinidique.


Abstract
Relativistic Dirac-Fock one-centre expansion calculations are presented for the molecular model systems ThH4 and UH6. The hybridizations, the radial distributions and the effect of the 5f : s on the bond length are discussed. A value of 30 pm is predicted for the actinoid contraction.





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