CASSCF study of the relation between the Fe charge and the Mossbauer isomer shift

Aymeric Sadoc, Ria Broer, Coen de Graaf*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

18 Citations (Scopus)
130 Downloads (Pure)

Abstract

Multiconfigurational wave functions are calculated for a series of Fe complexes. We find a linear correlation between the experimental Fe-57 Mossbauer isomer shift and the calculated electron density at the Fe nucleus. However, the analysis of the wave function in valence bond terms shows that there is no straightforward relation between the density at the nucleus and the Fe charge. The analysis of the CASSCF wave function expressed in localized orbitals shows that the isomer shift is very sensitive to the weight of charge transfer configurations and hence to the covalency, rather than to the absolute charge. (c) 2008 Elsevier B. V. All rights reserved.

Original languageEnglish
Pages (from-to)196-200
Number of pages5
JournalChemical Physics Letters
Volume454
Issue number4-6
DOIs
Publication statusPublished - 20-Mar-2008

Keywords

  • MOLECULAR WAVE-FUNCTIONS
  • TRANSITION-METAL ATOMS
  • ANO BASIS-SETS
  • AB-INITIO
  • FE-57
  • SPECTRA
  • STATES
  • DFT
  • SPECTROSCOPY
  • CALIBRATION

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