Calculations of the jahn-teller coupling constants for dx systems in octahedral symmetry via the angular overlap model.

The Angular Overlap Model is applied to the calculation of the Jahn-Teller coupling constants for all possible ground states of ML6dx systems in Oh symmetry. In the weak field scheme the <INNOPIPE>LSMLMS〉 basis is treated by an operator equivalent technique and results are also derived for the <INNOPIPE>LSJMJ〉 basis to include the effects of spin-orbit coupling. In the strong field basis both high- and low-spin ground states are considered where these arise and in all cases the extent of quenching of Jahn-Teller activity due to spin-orbit coupling is evaluated. The derivation of the required angular overlap parameters and the general utility of the method are briefly considered. [ABSTRACT FROM AUTHOR]