Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2–CO system and prediction of second virial coefficients

Infrared spectrum and intermolecular potential energy surface of the CO–O2 dimer

“…Since the method is interpolative (the fit passes through all included data points) an algorithm is used to estimate the overall fidelity to the surface. 43 Less complete ab initio studies of the CO-O 2 system have been reported by Grein 52 and by Tashakor et al 53 The Molpro electronic structure code was used for all of the calculations reported here. 54 In order to determine an appropriate level of ab initio theory suitable for the global PES, a series of benchmarks were performed using the structures of two planar isomers.…”