Abstract
Calculations of the Born-Oppenheimer (BO) potential energy curves and adiabatic corrections for the b and e 3Σ u + states of the hydrogen molecule have been performed using explicitly correlated wavefunctions in elliptic coordinates. The calculated potential energy curves are more accurate than any previous results for the above-mentioned states. The energies of the vibrational levels and rotational constants for the e 3Σ u + state have been computed and very good agreement with experimental data has been found. It is shown that the homogeneous nonadiabatic corrections, estimated in this work, if taken into account, improve the agreement between theory and experiment. If, in addition, the small convergence error in the BO calculation, estimated as 0.3 cm −1 in the vicinity of the equilibrium, is added to the theoretical dissociation energy, D 0, perfect agreement for the lowest vibrational levels of H 2 and D 2 is obtained.
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