Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.
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.
Rauhut
Guntram
G
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany. rauhut@theochem.uni-stuttgart.de
Barone
Vincenzo
V
Schwerdtfeger
Peter
P