MOLECULAR PERTURBATION MODEL FOR THE SPIN-LATTICE COUPLING-COEFFICIENTS OF 6A1 STATES TO E-THETA STRAINS

The proposed perturbation model involves second‐order molecular spin–orbit interactions between the fundamental state 6A1, and the components of orbital triplets 4T1 and 6T1, calculated in symmetry D2d induced by E‐strains. The matrix elements of the molecular spin–orbit interactions are first calculated for the states 4T1 and 6T1 defined from multielectronic configurations with three open shells. Then, it is shown that the second‐order molecular spin–orbit perturbation involving these states 4T1 and 6T1 is strictly zero if these states are degenerate. Finally, it is shown that the most important contribution is due to the three states 4T1, defined from multielectronic configurations with two open shells. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA