Matrices, energy

Note the characteristic band structure of these energy matrices. When we first con- ... 

The energy matrices contain one-electron terms (which can be written down in terms of the AOM e parameters) and two-electron terms, expressed as multiples of the Racah parameters B and C. Values of the and Racah parameters which provide the best fit to the experimental data are then found. Most work has been done on the tetragonal (D4h) chromophores M X where the N atoms (equatorial) are provided by amine ligands. Only three AOM parameters can be determined since there are only three independent orbital splitting parameters eff(N), e0(X) and en.(X) can be found if ew(N) is taken to be zero, saturated amines having no orbitals available for jr-overlap. 

In this case, the energy matrices are diagonal only in J and Mj and are independent of Mj. Consequently, it is impossible to define a coupling in the configurations under discussion. The lack of a definite coupling is referred to as intermediate coupling. 

The general expression for the energy matrices of the fn configuration in terms of Slater-Cond on parameters (Fk) is normally written as a linear combination of the Fk integrals as... 

Another method worthy of attention is the utilization of algebraic diag-onalization of the low order energy matrices in semi-empirical calculations [136]. 

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