Article ID Journal Published Year Pages File Type
5377194 Chemical Physics 2006 16 Pages PDF
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, i.e., for 2Σ+ states. 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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