The I1Πg state of hydrogen: adiabatic corrections, energy levels, L uncoupling, and electronic transition moments

Abstract

Employing Kołos and Rychlewski's ab initio wave functions for the electronic I1Πg. state of molecular hydrogen (Dieke's 3dπ 3E) we calculated the diagonal corrections for nuclear motion to the electronic energies over the internuelear-distance range R = 1 – 12 au. The vibration–rotation energy levels calculated in the adiabatic approximation are compared with spectroscopic results in H2, HD, and D2 and it is concluded that the convergence error of the electronic energy in the inner well [Formula: see text] of the double-minimum potential curve is 1.0 ± 0.5 cm−1. The electronic matrix elements of angular-momentum coupling with the [Formula: see text] state and of the dipole transition moments to the (B, B′) [Formula: see text] and C1Πu states are also presented.