Effect of chemical structure on the electron density at the tellurium nucleus

Moessbauer spectroscopy

“…Vamek et al (326) use CNDO calculations for SnCl4 and some of its organic complexes to compare with isomer shift data and relate these results to the interactioin between organic ligand and tin. Hartmann and Rysavy (122) use the Xa method to calculate electron densities in tellurium compounds and show that their results give agreement with earlier estimates of the nuclear radius change for 125Te. Obara and Kashiwagi (239) report ab initio molecular orbital calculations for various iron(Il) porphyrin complexes and relate these to Mossbauer isomer shifts and quadrupole splittings.…”

On the reliability of the theoretical internal conversion coefficients

“…The difference between the two total ICC was of order of 10 −1 %. In [35], the Xα-SW calculations for some tellurium compounds gave electron densities near the Te nucleus. The free-atom ICC were then scaled as ICC(real) = |ψ Xα−M S (r nucl )| 2 /|ψ f ree (r nucl )| 2 × ICC(f ree), where |ψ| 2 's are the bound electron densities at the nuclear edge.…”