Ab initio potential energy surface of NeOCS

The intermolecular potential energy surface for NeOCS is calculated using the second-order Møller-Plesset perturbation approach with a large basis set consisting of 6–31G + (2df) nucleus-centered basis set and the midpoint bond function set 3s3p2d. Three local potential minima are found to be located at the linear NeOCS and NeSCO and the asymmetric T-shaped structures. The well depths and the distances are De (T-shaped) = 82.30 cm−1, R = 3.554 Å, θ = 71.88°; De (NeOCS) = 44.84 cm−1, R = 4.928 Å; De (NeSCO) = 58.63 cm−1, R = 4.427 Å. The results for the T-shaped minimum are in good agreement with the observed values of R = 3.539 Å and θ = 71.46°.