Premium
Semiempirical Crystal Field Calculations for f N ‐Systems. II. Crystal Field Effects in Hexahalogenide PaX 6 2− , UX 6 − , and UCl 6 2− Complexes and in UCl 4 Crystal
Author(s) -
Mironov V. S.,
Rosov S. P.
Publication year - 1992
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221700122
Subject(s) - crystal (programming language) , field (mathematics) , octahedron , coupling (piping) , crystal field theory , frame (networking) , basis (linear algebra) , crystallography , chemistry , crystal structure , materials science , computational chemistry , physics , mathematics , quantum mechanics , ion , geometry , computer science , pure mathematics , telecommunications , metallurgy , programming language
Abstract 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 6 2− , UX 6 − , and UCl 6 2−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 6 2−and UX 6 −complexes in the frame of this method.