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. 5. Vibronic constants for tetrahedral complexes with double degenerate electron terms

M. Breza and P. Pelikán

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

Abstract: Vibronic coupling in tetrahedral complexes with double degenerate electron E term is analyzed. Including all the vibration modes of a₁, e, and t₂ symmetries the necessary potential constants of analytic formula are evaluated from the numerical map of the adiabatic potential surface by nonlinear regression analysis. Numerical values are obtained for ⁵[FeX₄]^2-complexes (X = F, Cl, Br) using the CNDO-UHF method.

Full paper in Portable Document Format: 452a273.pdf

Chemical Papers 45 (2) 273–278 (1991)