Calibration of S119n isomer shift using ab initio wave function methods

Calibration of 119Sn isomer shift using ab initio wave function methods.

The isomer shift for the 23.87 keV M1 resonant transition in the (119)Sn nucleus is calibrated with the help of ab initio calculations. The calibration constant alpha((119)Sn) obtained from Hartree-Fock (HF) calculations (alpha(HF)((119)Sn) = (0.081+/-0.002)a(0)(-3) mm/s) and from second-order Moller-Plesset (MP2) calculations (alpha(MP2)((119)Sn) = (0.091+/-0.002)a(0)(-3) mm/s) are in good agr...

Calibration of the isomer shift for iodine resonant transitions by ab initio calculations.

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, th...

Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

Using linear response approach to the Mössbauer isomer shift, the calibration constant alpha((57)Fe) was obtained from high level ab initio calculations carried out for a representative set of iron compounds. The importance of the effects of relativity and electron correlation for an accurate description of the (57)Fe isomer shift is demonstrated on the basis of the Hartree-Fock, coupled cluste...

Ab initio methods.

Ab initio structure prediction seeks to predict the native conformation of a protein from the amino acid sequence alone. Such attempts are both a fundamental test of our understanding of protein folding, and an important practical challenge in this era of large scale genome sequencing projects, which are producing large numbers of protein sequences for which no three-dimensional structural info...

Ab initio work function of elemental metals.