New Approach for the Electronic Energies of the Hydrogen Molecular Ion

Scott, T. C.; Grotendorst, J.; Aubert-Frécon, M.

doi:10.1016/j.chemphys.2005.10.031

Journal Article

PreJuSER-54814

New Approach for the Electronic Energies of the Hydrogen Molecular Ion

Scott, T. C. ; Aubert-Frécon, M. ; Grotendorst, J.FZJ*

2006
Elsevier Science Amsterdam [u.a.]

Chemical physics 324, (2006) [10.1016/j.chemphys.2005.10.031]

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Please use a persistent id in citations: http://hdl.handle.net/2128/12128 doi:10.1016/j.chemphys.2005.10.031

Abstract: Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H-2(+), namely the one-electron two-fixed-center problem. These are given for the homonuclear case for the countable infinity of discrete states when the (2)Sigma(+) states. In this case, these solutions are the roots of a set of two coupled three-term magnetic quantum number m is zero, i.e., for, 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. (c) 2005 Elsevier B.V. All rights reserved.

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