The Journal of Chemical Physics · 1962 · 66 citations · 4 references
Natural SciencesPhysicsComputational ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsConfiguration InteractionDensity Functional TheoryElectronic Excited StatesHartree-fock TheoryMolecular Orbital Theory
Approximate 5d, 6s, 6p, and 5f radial wave functions, which are necessary for any investigation of the effect of configuration interaction in rare-earth spectra, have been obtained for Pr3+ and Tm3+. The calculations were based on the ground-state eigenfunctions obtained by Ridley in an SCF calculation without exchange. 〈r2〉, 〈r4〉, Rk(4f4f, 4f6p), and Rk(4f4f, 4f5f) integrals have been calculated.
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