Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex

The first three-dimensional interaction potential energy surface (PES) of the Ar₂-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD(T). The aug-cc-pVQZ basis sets are employed for all atoms, including an additional (3s3p2d2f1g) set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed r_Ar2 values. The seven model potentials are then used to construct the three-dimensional PES by interpolating along (r—r_e) using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given.