Chinese Physics B · 2014 · 26 citations · 44 references
Natural SciencesChemistryPhysicsAtomic PhysicsComputational ChemistryQuantum ChemistryAb Initio MethodsAtomic PolarizabilityMolecular Orbital TheoryRelativistic Quantum MechanicsAlkali Metal ChemistryAtomic Structure CalculationsPolarizationPolarization PotentialPolarization PropertiesRelativistic Atomic StructureRelativistic Corrections To PolarizabilitySpline Basis Functions
A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac—Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semi-empirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements.
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