Spectra of Ar-CO2 from ab initio potential energy surfaces

Potential energy surface for the interaction of Ar with CO2 has been calculated using different levels of symmetry-adapted perturbation theory (SAPT) and the supermolecular many-body perturbation theory (MBPT) and coupled-cluster methods. These potentials have been used to compute the rovibrational spectra of Ar-CO2 and the interaction virial coefficients. The best reproduction of experimental data was achieved by the SAPT potential at the level of theory similar to the second-order of MBPT. The accuracy of this potential is in fact very close to that of the recent semiempirical surface of Hutson [J. Chem. Phys. 106, 9130 (1996)] which was fitted to this set of data. Somewhat surprisingly, the more advanced methods considered here performed not as well. (C) 2000 American Institute of Physics. [S0021-9606(00)30910-2].