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ON THE ORIGIN OF ENERGY BARRIERS IN THE EXCITED STATES OF $He_{2}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9194

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Title: ON THE ORIGIN OF ENERGY BARRIERS IN THE EXCITED STATES OF $He_{2}$
Creators: Guberman, Steven L.; Goddard, W. A., III
Issue Date: 1972
Abstract: The A $^{1}\Sigma_{u}^{+}$, $C^{1}\Sigma_{g}^{+}$ and several other excited $^{1}\Sigma$ states of $He_{2}$ have been examined using self-consistent spatially projected generalized valence bond wave functions. The A and C states have a maximum in their potential curves (0.0607 and 0.2199 eV, respectively) at large R(3.1 and 2.1 \AA, respectively). The results for the A state are within the limits on several experimental determinations. The repulsive nature of these states at large R results from nonbonding interactions between the singlet pairs of orbitals located on different centers. For R smaller than the size of the excited He orbital, the state becomes attractive if the symmetry is such that the wave-function can build in attractive $He_{2}^{+} (^{2}\Sigma_{u}^{+})$ character.
URI: http://hdl.handle.net/1811/9194
Other Identifiers: 1972-Y-8
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