Half theory. II. The application of fractional spherical harmonics to chemical bonding
In this paper, we use fractional hydrogenic wave functions as trial functions in a variational calculation of the ground state energies of the H2+ ion and the He atom. We find improved estimates over those obtained using the standard integer angular momentum atomic trial states. We will see that a b...
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Veröffentlicht in: | Journal of mathematical physics 2018-08, Vol.59 (8) |
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Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | In this paper, we use fractional hydrogenic wave functions as trial functions in a variational calculation of the ground state energies of the H2+ ion and the He atom. We find improved estimates over those obtained using the standard integer angular momentum atomic trial states. We will see that a benefit of using these fractional functions is the generation of a directional charge distribution, which may serve to orient the atoms in chemical bonds. |
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ISSN: | 0022-2488 1089-7658 |
DOI: | 10.1063/1.5017744 |