Estimates of the electron charge densities at the iodine nucleus in some compounds

Hartmann, E.; Eifrig, Ch.

doi:10.1016/0301-0104(81)80064-x

Cited by 10 publications

(1 citation statement)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, for 129 I one can find values from 0.3 × 10 −4 [30] to 7.2 × 10 −4 [31]. Most measurements cluster between 4 × 10 −4 and 5× 10 −4 [32][33][34][35][36][37][38]. We use the most up-to-date (to our knowledge) value, R/R = 4.3 × 10 −4 , reported by Hartmann and Winkler [39] and characterised by them as the best experimental data available.…”

Section: Computational Detailsmentioning

confidence: 99%

Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compounds

et al. 2016

View full text Add to dashboard Cite

Mössbauer isomer shifts of 129 I and 127 I in the ICl, IBr and I 2 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.

show abstract