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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Bibliographic Details
Published in:Journal of mathematical physics 2018-08, Vol.59 (8)
Main Author: Bildstein, Steve
Format: Article
Language:English
Subjects:
Angular momentum
Charge distribution
Chemical bonds
Mathematical analysis
Organic chemistry
Physics
Spherical harmonics
Wave functions
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Summary: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.
ISSN:0022-2488
1089-7658
DOI:10.1063/1.5017744