Semiempirical Crystal Field Calculations for f N ‐Systems. II. Crystal Field Effects in Hexahalogenide PaX, UX, and UCl Complexes and in UCl 4 Crystal
1992; Wiley; Volume: 170; Issue: 1 Linguagem: Inglês
10.1002/pssb.2221700122
ISSN1521-3951
AutoresVladimir S. Mironov, S. P. Rosov,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoAbstract On the basis of a many‐electron semiempirical method developed in the previous paper a program for practical crystal field energy calculations for f N ‐systems is written and applied to octahedral PaX , UX , and UCl complexes, and the UCl 4 crystal. The results obtained are in very good agreement with the experimental data on crystal field levels in these compounds. The vibronic coupling constants are also calculated for the series of PaX and UX complexes in the frame of this method.
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