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J Chem Phys. 2007 Aug 28;127(8):084101.

On the calculation of Mössbauer isomer shift.

Author information

1
Theoretical Chemistry, Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. m.filatov@rug.nl

Abstract

A quantum chemical computational scheme for the calculation of isomer shift in Mossbauer spectroscopy is suggested. Within the described scheme, the isomer shift is treated as a derivative of the total electronic energy with respect to the radius of a finite nucleus. The explicit use of a finite nucleus model in the calculations enables one to incorporate straightforwardly the effects of relativity and electron correlation. The results of benchmark calculations carried out for several iron complexes as well as for a number of atoms and atomic ions are presented and compared with the available experimental and theoretical data.

PMID:
17764223
DOI:
10.1063/1.2761879
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