Collect. Czech. Chem. Commun. 1988, 53, 1134-1140

An alternative model of the vibronic coupling in octahedral complexes

Martin Brezaa and Peter Pelikánb

a Department of Inorganic Chemistry
b Department of Physical Chemistry, Slovak Institute of Technology, 812 37 Bratislava


It is suggested that for some transition metal hexahalo complexes, the Eg-(a1g + eg) vibronic coupling model is better suited than the classical T2g-(a1g + eg) model. For the former, alternative model, the potential constants in the analytical formula are evaluated from the numerical map of the adiabatic potential surface by using the linear regression method. The numerical values for 29 hexahalo complexes of the 1st row transition metals are obtained by the CNDO/2 method. Some interesting trends of parameters of such Jahn-Teller-active systems are disclosed.