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. (C) 2007 American Institute of Physics.
| Original language | English |
|---|---|
| Article number | 084101 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 127 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 28-Aug-2007 |
Keywords
- NUCLEAR-CHARGE DISTRIBUTIONS
- DENSITY-FUNCTIONAL THEORY
- GAUSSIAN-BASIS SETS
- NONRELATIVISTIC METHODS
- NORMALIZED ELIMINATION
- ELECTRON CORRELATION
- SMALL COMPONENT
- WAVE-FUNCTIONS
- AB-INITIO
- FE-57
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