Ab initio potential energy surface of the Ne…CO complex

An attempt is made to predict the interaction potential for the Ne…CO complex using Møller–Plesset fourth-order perturbation theory (MP4) employing an aug-cc-pVDZ basis set. The present study reveals that the Ne…CO complex has a T-shaped structure, as observed in the weak complexes Ar…CO and He…CO. The binding energy of the Ne…CO complex is 0.27 kJ/mol with the geometrical parameters R=3.5788 Å and θ=60°.