Volume 38, Number 11, 1230-1233, DOI: 10.1007/BF01597291

Models of solid-state influences in systems with Jahn-Teller distortions

R. Boča and M. Breza

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Abstract

A system with the Jahn-Teller distortion, namely the complex CuCl 6 4– , has been investigated in various surroundings represented by [CuCl 6 4– ...n Na+] q clusters. The degree of the tetragonal distortion has been calculated using the quantum-chemical CNDO method and compared with values produced by the point-charge model.
Presented at the International Symposium on Solid State Chemistry, October 28–31, 1986, Karlovy Vary, Czechoslovakia.

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