Generalized United-Atom Theory of Molecules. I. Spherical Contributions in the sσ Wave Functions for H2+
- 1 August 1958
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 29 (2) , 347-355
- https://doi.org/10.1063/1.1744484
Abstract
The generalized united‐atom view of molecules suggests that electronic states of symmetric molecules may be characterized by means of ``atomic'' quantum numbers. A test for the purity of the quantum number l in sσ states in H2+ is facilitated by the Tibbs‐Wannier theory of a Coulomb field with cutoff. Comparison shows that 96% of the ground‐state electronic energy is due to contributions of spherical functions.Keywords
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