Combined ab initio and anharmonic vibrational spectroscopy calculations for rare gas containing fluorohydrides, HRgF

MP2 and CCSD(T) calculations are used to analyse the structures and vibrati onal spectra of HRgF molecules, where the rare gas atom is He, Ne, Ar, Rr, Xe or Rn. We extend the analysis of the vibrational spectra of these molecu les to include anharmonic corrections for the most likely candidates for ex perimental detection, i.e., HArF, HKrF, HXeF, and their deuterated isotopom ers. The anharmonic correlation-corrected vibrational self-consistent-field (CC-VSCF) calculations are used for this, and fundamental, overtone and co mbination frequencies and their absorption intensities are computed. (C) 20 00 Elsevier Science B.V. All rights reserved.