Physical review. A/Physical review, A · 2017 · 22 citations · 41 references
Natural SciencesChemistryPhysicsAtomic PhysicsComputational ChemistryQuantum ChemistryAb Initio MethodsElectron CorrelationHartree-fock TheoryIsotope ShiftsAtomic Structure CalculationsChemical Shift AnalysisIsotope Shift AnalysisIsotope Shift ConstantsIsotope Shift Theory
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 states in neutral zinc. 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. Within this computational approach, 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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