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Variational calculations with a hyperspherical basis on atomic helium
Authors:Glen O. Morrell  Dwayne L. Knirk
Affiliation:(1) Department of Chemistry, The Johns Hopkins University, Baltimore;(2) Present address: Department of Chemistry, The University of North Carolina, 27514 Chapel Hill, North Carolina;(3) Present address: Department of Chemistry, The University of California, 94720 Berkeley, California
Abstract:We have recently formulated an expansion of the N electron wavefunction in an appropriate set of harmonics on the 3 N-dimensional hypersphere. Angular correlation appears in the usual way, while radial correlation appears as a ldquogeneralized angularrdquo correlation. Calculations on1S helium have been performed to explore the convergence of this expansion. Energies for various angular approximations have been compared with Bunge's angular limits and show a fractional error <3.5× 10–4. A theoretical contraction procedure is shown to usefully reduce basis size without forfeiting accuracy.Supported in part by a research grant to the Johns Hopkins University from the National Science Foundation.
Keywords:Hyperspherical coordinates  Atomic wavefunctions
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