title: Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.
abstract: Anharmonicity corrections to the harmonic vibrational spectra of CHFClBr and its deuterated isotopomer were computed by means of variational and perturbational approaches. A comparison of both methods is provided. Based on CCSD(T)/aug-cc-pVTZ electronic structure calculations excellent agreement with experimental data was obtained. Absolute mean deviations are in the range of about 4 cm(-1) for the fundamental modes, while slightly larger values of about 7 cm(-1) were found for the first vibrational overtones. In addition, vibrationally averaged structural parameters are provided for both molecules. The calculations will serve as a future starting point for parity-violation effects in vibrational transitions in these chiral molecules.
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany. rauhut@theochem.uni-stuttgart.de
authors.forename: Guntram
authors.initials: G
authors.lastname: Rauhut
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Peter
authors.initials: P
authors.lastname: Schwerdtfeger