ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical study of the static Jahn-Teller effect. 4. Simple models of the solid state influences on the vibronic constants

M. Breza

Department of Inorganic Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-81237 Bratislava

Abstract: E_g - (a_1g + e_g) vibronic coupling in simple modles of solid state is analyzed. The model systems consist of CuCl₆^4- octahedron symmetrically surrounded by 6 or 8 Na⁺ cations or point charges. Using linear regression analysis the potential constants of analytic formula are evaluated from the numerical map of adiabatic potential surface obtained by the CNDO-UHF method. The results for various models of rigid and fully-elastic lattice are compared.

Full paper in Portable Document Format: 452a265.pdf

Chemical Papers 45 (2) 265–272 (1991)