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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: Eg - (a1g + eg) vibronic coupling in simple modles of solid state is analyzed. The model systems consist of CuCl64- 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)

Monday, July 26, 2021

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