Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compounds

Tamar Zelovich, Anastasia Borschevsky, Ephraim Eliav, Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Mössbauer isomer shifts of 129I and 127I in the ICl, IBr and I2 molecules are studied. Filatov's formulation is used, based on calculating the electronic energy change of the two systems involved in the Mössbauer γ transition, the source and absorber. The energy difference between the transitions in the two systems determines the shift. The effects of relativity and electron correlation on the shifts are investigated. The exact two-component (X2C) and the four-component relativistic schemes give virtually identical results; the non-relativistic approach yields about 50% of the relativistic shifts. Electron correlation is included by coupled-cluster singles-and-doubles with perturbative triples [CCSD(T)]; it reduces Hartree–Fock shifts by 15%–20%. Basis sets are increased until the isomer shifts converge. The final results, calculated with the converged basis in the framework of the X2C Hamiltonian and CCSD(T) correlation, give an agreement of 10% or better with experimental data.

Original languageEnglish
Pages (from-to)138-143
Number of pages6
JournalMolecular Physics
Issue number1-2
StatePublished - 17 Jan 2017


  • Mössbauer isomer shifts
  • iodine compounds
  • relativistic effects


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