Physical review. A/Physical review, A · 2016 · 23 citations · 32 references
Natural SciencesChemistryAtomic PhysicsComputational ChemistryPhysical ChemistryAb Initio MethodsElectron CorrelationIsotope ShiftsAtomic Structure CalculationsChemical Shift AnalysisField ShiftIsotope Shift AnalysisIsotope Shift ConstantsIsotope Shift MeasurementsIsotope Shift TheoryIsotopic Shift Measurements
The present work reports results from systematic multiconfiguration Dirac--Hartree--Fock calculations of electronic isotope shift factors for a set of transitions between low-lying levels of neutral aluminium. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Two computational approaches are adopted for the estimation of the mass- and field-shift factors. Within these approaches, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and to estimate theoretical error bars of the isotope shift factors.
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