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Abstract
Ab initio self-consistent field molecular orbital calculations in an extended gaussian basis set plus configuration interaction calculations have been performed on the rectangular approach of two hydrogen molecules with fixed bond lengths to form square H 4. Results for the ground and two low-lying excited electronic states are reported. One of these excited electronic state of H 4 correlates with a ground state (X 1Σ + g) hydrogen molecule and a hydrogen molecule in its lowest singlet excited state (B 1Σ + u) at infinite intermolecular distance and, therefore, may be classified as an excimer state.
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