The potential energy surface and microwave spectra of the Xe–CO2 complex

The first potential energy surface for the Xe–CO2 complex has been generated using the CCSD(T) method. The basis sets employed are: aug-cc-pVQZ for the C and O atoms, and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions. The surface has a global minimum of −258.805 cm−1 at T-shaped with Re = 7.15a0. Bound state energies have been calculated for seven Xe–CO2 isotopologues. Calculated microwave transition frequencies for the various isotopologues are in good agreement with the experimental data.