The Journal of Chemical Physics · 1966 · 74 citations · 5 references
Natural SciencesChemistryPhysicsAtomic PhysicsComputational ChemistryQuantum ChemistryAb Initio MethodsAtomic PolarizabilityDensity Functional TheoryHartree-fock TheoryMolecular Orbital TheoryAb Initio Polarizability CalculationsBasis FunctionsElectric Dipole PolarizabilityHartree-fock ApproximationHartree-fock Model
Results are presented for the electric dipole polarizabilities of the neon isoelectronic series in the presence of a finite electric field. The calculations were done analytically, but sufficient numbers of carefully chosen and optimized basis functions were used in order to assure a good fit to the exact solution for the Hartree—Fock equations. Shell polarizabilities are given, and these exhibit some interesting relationships. Approximate hyperpolarizabilities are given.
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New Developments in Molecular Orbital Theory
Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations
Natural Sciences, Chemistry, Physics +14