Eine Berechnung der Feldgradienten am Ort der Fe- und Co-Kerne in Fe (C5H5)2 bzw. [Co (C5H5)2]+

Abstract

The field-gradients at the sites of the Fe and Co nuclei in Fe(C5H5)2 and [Co (C5H5)2]+ shall be computed by assuming the usual LCAO-MO model. In this case the population analysis sets up effective Fe and Co configurations which are of the form 3dχ4S γ4pz. As a consequence, suitable 〈r-3〉3d and 〈r-3〉4p values must be found. This is done in part I of the announced series by using informations from the fine-structure of the optical spectra and, where possible, by taking the analytical HARTREE-FOCK wavefunctions of WATSON. The construction of the resulting field-gradients will be discussed in part II. Part III shall be concerned with an estimate of the occuring STERNHEIMER polarization effects.