Abstract
A potential energy surface is reported at the complete basis set limit for the ground electronic state of HO2+ via a four dimensional interpolation in relaxed hyperspherical coordinates. The dissociated products OH+ and O2+ have also been studied at the complete basis set level and subsequently analytically modelled. In the case of O2+, the vibrational states predicted from the model potential have also been directly included in the fit. The potential form so obtained matches the RKR levels with a root mean square deviation below 1cm-1. Spin orbit + relativistic effects have also been taken into account for the O2+ ion.
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