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

Abstract The first potential energy surface for the Xe–CO 2 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 (3 s 3 p 2 d 2 f 1 g ) set of midbond functions. The surface has a global minimum of −258.805 cm −1 at T-shaped with R e  = 7.15 a 0 . Bound state energies have been calculated for seven Xe–CO 2 isotopologues. Calculated microwave transition frequencies for the various isotopologues are in good agreement with the experimental data.