AB INITIO-BASED POTENTIAL-ENERGY SURFACES AND PREDICTED MICROWAVE-SPECTRA OF THE AR-I-2(X-1-SIGMA(-DER-WAALS COMPLEX()(G)) VAN)

The ground state Ar-I-2 potential energy surface has been calculated a b initio and scaled in two ways. The relative stabilities of the two A rI2 conformers (linear and T-shaped) are found to be different for the two cases. Predicted sets of microwave transitions associated with th e two conformers are found to be similar, but the energies of the rota tional levels associated with each conformer differ significantly for the two cases. This difference provides a possible means for direct ex perimental identification of the lowest energy structure of ArI2 in te rms of its microwave spectrum. (C) 1998 Elsevier Science B.V. All righ ts reserved.