Semiempirical Crystal Field Calculations for f  N  ‐Systems. III. Crystal Field Splitting and Jahn‐Teller Effect in Cubic (NEt 4 ) 4 U(NCS) 8  Crystal | Zendy

Mironov V. S. | Zendy; Rosov S. P. | Zendy

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Semiempirical Crystal Field Calculations for f N ‐Systems. III. Crystal Field Splitting and Jahn‐Teller Effect in Cubic (NEt 4 ) 4 U(NCS) 8 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.2221700216

Subject(s) - jahn–teller effect , tetragonal crystal system , ion , chemistry , crystal (programming language) , crystal field theory , crystallography , field (mathematics) , ground state , adiabatic process , crystal structure , condensed matter physics , atomic physics , physics , quantum mechanics , mathematics , organic chemistry , pure mathematics , computer science , programming language

The crystal field spectrum of 5f 2 ‐configuration of cubic U(NCS) 8 4−anion in (NEt 4 ) 4 U(NCS) 8 is calculated by using the new semiempirical many‐electron method, developed in previous papers. The Γ 5 ‐triplet is found to be the ground state of U(NCS) 8 4−anion. The T ⊗ (e g + t 2g (1)+ t 2g (2) ) Jahn‐Teller problem is studied quantitatively for U(NCS) 8 4−anion. It is shown that tetragonal Jahn‐Teller minima in the adiabatic potential of U(NCS) 8 4−are much deeper ( E JT = 78 cm −1 ) than the trigonal ones. The temperature dependence of the effective magnetic moment of the U 4+ ion in (NEt 4 ) 4 U(NCS) 8 is reproduced very well in the frame of modified Jahn‐Teller model suggesting simultaneous existence in (NEt 4 ) 4 U(NCS) 8 both, tetragonally compressed and elongated U(NCS) 8 4−anions arising due to Jahn‐Teller distortions and influence of cation vacancies, respectively.

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