On the RML dependence of 10D q

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Abstract
The RML dependence of 10Dq is analyzed in terms of the R−nML law and the harmonic representation of the electronic states associated with 10Dq. A simple formula relating the exponent n to the geometrical parameters of these states is presented. The RML dependence of 10Dq near the equilibrium nuclear configuration could be determined approximately by means of this expression and some data from the normal-pressure optical spectra. On the other hand, the formula suggests that the theoretical calculation of such dependence should be particularly accurate on (a) the vertical transition energy and (b) the theoretical displacement of the excited state. Other aspects of theoretical interest, concerning the use of frozen orbitals in computing 10Dq are discussed. The main conclusions of this analysis are compared with experiments and Hartree–Fock calculations on CrF3−6 and CrF4−6.