Natural Orbitals for Hydrogen-Molecule Excited States

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Abstract
The technique of analyzing a many‐configuration wavefunction into natural orbitals has been extended to the excited states of H2. All of the low‐lying singly excited electronic states up to a principal quantum number of 3 have been investigated and the natural orbitals are given. Plots of some of the orbitals are included to facilitate visualization of the results. From calculated singlet—triplet splittings, it is suggested that the spectroscopic assignment of the triplet levels is approximately 110–140 cm−1 too high for H2.