Chemical Physics Letters, Vol.691, 421-430, 2018
Accurate ab initio potential for HO2+: CBS extrapolated energies and direct-fit diatomic curves
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 O-2(+) have also been studied at the complete basis set level and subsequently analytically modelled. In the case of O-2(+), 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 1 cm(-1). Spin orbit + relativistic effects have also been taken into account for the O-2(+) ion. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:CBS extrapolations;Multi-reference configuration interaction calculations;Anharmonic analytic curves;Rovibrational spectroscopy