Collect. Czech. Chem. Commun.
1990, 55, 1416-1426
https://doi.org/10.1135/cccc19901416
Vibronic constants for tetrahedral complexes with triple degenerate electron terms
Martin Brezaa and Peter Pelikánb
a Department of Inorganic Chemistry, Slovak Technical University, 812 37 Bratislava
b Department of Physical Chemistry, Slovak Technical University, 812 37 Bratislava
Abstract
Ti - (a1 + e + t2) vibronic coupling (i = 1,2) in tetrahedral systems is analysed. Using a non-linear regression analysis the potential (vibration and vibronic) constants in derived analytic formula of adiabatic potential surface are evaluated from numerical maps calculated by CNDO-UHF method for transition metals. The obtained results are in agreement with the correct understanding of the Jahn-Teller theorem: not the degeneracy of molecular orbitals, but the orbital degeneracy of electronic state is of deciding importance.
