Some Excited States of the Hydrogen Molecule. II. 1Πg(1s2pπ), 3Πg(1s2pπ), 1Δg(1s3dδ), 3Δg(1s3dδ), 1Δu(1s3dδ), 3Δu(1s3dδ)

Abstract

Complete theoretical potential curves for the bound 1Δ g (1s3dδ) and 3Δ g (1s3dδ) states of H2 and for the long‐range portions of the repulsive 1π g (1s2pπ), 3π g (1s2pπ), 1Δ u (1s3dδ), and 3Δ u (1s3dδ) states of H2 are reported. Comparison of these results plus results from Paper I of this series to the conventional perturbation theory computations for the long‐range interactions of those states shows that the conventional perturbation results may be misleading if ``valence'' and ``overlap'' forces are not considered. The computed total energies at Re for the 1Δ g (1s3dδ) and 3Δ g (1s3dδ) states are —0.6570143 (—0.65778), and —0.6571785 (—0.65872 a.u.), respectively. The values in parentheses are experimental values. Spectroscopic constants and expectation values for some one‐electron operators for the 1Δ g (1s3dδ) and 3Δ g (1s3dδ) states are also presented. Two‐center and one‐center wavefunctions yielding comparable energies for the 1Δ g (1s3dδ) state are compared through expectation values for a series of one‐electron operators.