Variational calculations with a hyperspherical basis on atomic helium |
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Authors: | Glen O. Morrell Dwayne L. Knirk |
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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 |
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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 generalized angular 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. |
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Keywords: | Hyperspherical coordinates Atomic wavefunctions |
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