Molecular Orbital Description of the Lowest Excited 1Σg+ State of H2
- 15 August 1964
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 41 (4) , 986-988
- https://doi.org/10.1063/1.1726043
Abstract
Further calculations on the lowest excited 1Σg+ state of H2 are reported. A lower minimum energy is found with an excited orbital centered at the midpoint of the internuclear axis than with a two‐centered orbital, with coordinates measured from the two nuclei. The electron density distribution of the one‐centered orbital is also more in agreement with expectations.Keywords
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