The Mössbauer isomer shift calibration problem — Revisited for the Mössbauer isotopes Sn to I

Hartmann, E.; Winkler, W.

doi:10.1007/bf02407644

Cited by 4 publications

(3 citation statements)

References 24 publications

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“…Calibration constants˛and fractional charge radii R/R for several Mössbauer nuclei are collected in Table 3 [107][108][109][110][111][112]. In determination of these parameters, the results of quantum chemical calculations of the contact densities (0) or partial contact densities n k (0) have been used in the interpretation of Mössbauer and internal conversion experiments.…”

Section: Isomer Shift Of 119 Sn and Other Mössbauer Nucleimentioning

confidence: 99%

First principles calculation of Mössbauer isomer shift

Filatov

2009

Coordination Chemistry Reviews

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Section: Isomer Shift Of 119 Sn and Other Mössbauer Nucleimentioning

confidence: 99%

First principles calculation of Mössbauer isomer shift

Filatov

2009

Coordination Chemistry Reviews

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“…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. For 127 I, we use R/R = −3.4 × 10 −4 , taken from the same work [39].…”

Section: Computational Detailsmentioning

confidence: 99%

Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compounds

et al. 2016

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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.

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“…However, Yakobi et al revised above value to Q g (127) = −0.680(10) b. Alonso et al derived | Q g (127) | = 0.722 b from the full potential linearized augmented plane-wave method and nuclear quadrupole resonance data. Hartmann and Winkler estimated calibration constants as α 127 = −0.083 mm s −1 au 3 and α 129 = +0.221 mm s −1 au 3 . Erickson et al attempted to calculate iodine electron density in the solid environment by using density functional method.…”

Section: Introductionmentioning

confidence: 99%

Calibration of the Isomer Shift for Iodine Resonant Transitions by Ab Initio Calculations

2010

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The isomer shift calibration constants have been calculated for 57.60 keV in 127I and for 27.72 keV in 129I resonant transitions by density functional theory. The full-potential linearized augmented plane-wave method (FLAPW) was applied in the scalar-relativistic approach. The NaI compound was used to set the origin of the scales in both cases. On the basis of the existing experimental data, the following values for the calibration constants were obtained: alpha = -0.057(2) mm s(-1) au3 for 127I and alpha = +0.164(4) mm s(-1) au3 for 129I. The ratio of the calibration constants of alpha127/alpha129 = -0.35(1) was established. Spectroscopic electric quadrupole moments for the ground state of the above nuclei have been calculated as byproduct. The quadrupole moments Q(g)(127) = -0.764(30) b and Q(g)(129) = -0.731(3) b were obtained for 127I and 129I, respectively. Errors quoted are due to the linear regression fit, and real errors might be as large as about 10% of the quoted absolute value.

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The Mössbauer isomer shift calibration problem — Revisited for the Mössbauer isotopes Sn to I

Cited by 4 publications

References 24 publications

First principles calculation of Mössbauer isomer shift

First principles calculation of Mössbauer isomer shift

Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compounds

Calibration of the Isomer Shift for Iodine Resonant Transitions by Ab Initio Calculations

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