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New Approach for the Electronic Energies of the Hydrogen Molecular Ion

Tony C. Scott·Monique Aubert-Frecon·Johannes Grotendorst
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Abstract

Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H2+, namely the one-electron two-fixed-center problem. These are given for the homonuclear case for the countable infinity of discrete states when the magnetic quantum number m is zero. In this case, these solutions are the roots of a set of two coupled three-term recurrence relations. The eigensolutions are obtained from an application of EXPERIMENTAL MATHEMATICS using Computer Algebra as its principal tool and are vindicated by numerical and algebraic demonstrations. Finally, the mathematical nature of the eigenenergies is identified. The eigenenergies are related to a generalization of the Lambert W function.

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Tony C. Scott, Monique Aubert-Frecon, Johannes Grotendorst. 2006-07-08. New Approach for the Electronic Energies of the Hydrogen Molecular Ion. https://doi.org/10.1016/j.chemphys.2005.10.031

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