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Theoretical study of the static Jahn-Teller effect. 5. Vibronic constants for tetrahedral complexes with double degenerate electron terms

M. Breza and P. Pelik√°n

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)

Monday, July 26, 2021

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