Rovibrational bound states of the Ne–OCS complex

Ab initio potential energy surface of the Ne–OCS complex is used to calculate the rovibrational bound states for the five isotopomers (Ne–OCS, 22Ne–OCS, Ne–OC34S, NeO13CS, Ne–18OCS) with a vibrational SCF-CI procedure. The ab initio potential supports 20 bound vibrational states for all of the five isotopomers. The rovibrational ground state of Ne–OCS is bounded by 59.49 cm−1, corresponding to a zero-point energy of 23.45 cm−1. Most of the calculated frequencies for pure rotational transitions of the five isotopomers are within 0.01 cm−1 of the observed values.