Eine Berechnung der Feldgradienten am Ort der Fe- und Co-Kerne in Fe(C5H5)2 und [Co(C5H5)2]+ : III. Sternheimer-Korrektur der Feldgradienten
: III. Sternheimer-Korrektur der Feldgradienten
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Media type:
E-Article
Title:
Eine Berechnung der Feldgradienten am Ort der Fe- und Co-Kerne in Fe(C5H5)2 und [Co(C5H5)2]+ : III. Sternheimer-Korrektur der Feldgradienten
:
III. Sternheimer-Korrektur der Feldgradienten
Contributor:
Höfflinger, Bernd;
Voitländer, Jürgen
Description:
<jats:p>An estimate of STERNHEIMER polarisation effects in the electronic core of the central atoms is given in this concluding part of our series on the field gradients in Fe(C<jats:sub>5</jats:sub>H<jats:sub>5</jats:sub>)<jats:sub>2</jats:sub> and [Co(C<jats:sub>5</jats:sub>H<jats:sub>5</jats:sub>)<jats:sub>2</jats:sub>]<jats:sup>+</jats:sup>. The STERNHEIMER factors used for inter- and extrapolations are those obtained in the literature by the perturbation-variation method without exchange. The results are mainly of qualitative importance: The field gradient including STERNHEIMER correction is in [Co (C<jats:sub>5</jats:sub>H<jats:sub>5</jats:sub>) <jats:sub>2</jats:sub>]<jats:sup>+</jats:sup> e q=1.67 a. u. experimentally and e q= 1.06 a. u. theoretically. The theoretical results for Fe(C<jats:sub>5</jats:sub>H<jats:sub>5</jats:sub>)<jats:sub>2</jats:sub> are less reliable because of an obvious uncertainty in the choice of LCAO-coefficients and a merely approximate computation of the two-center terms in the expansion of the field gradient: e q=0.33 a. u. theoretically and e q= 1.25 a. u. experimentally for a Fe<jats:sup>57m</jats:sup> quadrupole moment of 0.18 b. A summation of important facts in all three parts of this investigation is given as conclusion.</jats:p>