Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations

J Chem Phys. 2006 Aug 7;125(5):054308. doi: 10.1063/1.2236112.

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.