“…Dunningʼs aug-cc-pVQZ correlation-consistent basis set (Dunning 1989;Kendall et al 1992) has been adopted for the oxygen atom. The term energy values, T e , for the ¢ A and B states are calculated to be 8189 and 18,121 cm −1 , respectively, in agreement with the corresponding experimental values of 7844.1 (Bernard & Vergès 2000) and 17,878.7 cm −1 (Bernard et al 1999). The calculations have been carried out at a set of internuclear distances, R, ranging from 1.6 to 2.5 Å, by steps of 0.05 Å, and the resulting TDM curve has been interpolated by B-splines to create a set of 1592 points on the same R range.…”