An ab initio study of the Ne–CO complex

A new ab initio potential energy surface of the Ne–CO complex is developed using single and double excitation coupled-cluster theory with noniterative treatment of triple excitations CCSD(T). The potential has a minimum value of -49.396 cm^-1 at R_e=6.40a₀ with approximately T-shaped geometry (\theta_\rm e=82.5^\circ). Bound state energies are calculated up to J=12. The theoretically predicted transition frequencies and spectroscopic constants are in good agreement with the available experimental results.