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Equilibrium structures for the cis and trans isomer of 1-chloro-2-fluoroethylene are reported. The structures are obtained within a least-squares fit procedure using the available experimental ground-...
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Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations

J. Chem. Phys. 125, 054308 (2006); doi:10.1063/1.2236112

Published 3 August 2006

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Guntram Rauhut
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany

Vincenzo Barone
Dipartimento di Chimica, Universita Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Peter Schwerdtfeger
Theoretical Chemistry, Building 44, Institute of Fundamental Sciences, Massey University (Auckland Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand
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. ©2006 American Institute of Physics
History: Received 14 June 2006; accepted 28 June 2006; published 3 August 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/054308/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • YEAR: 2006

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ISSN:
0021-9606 (print)   1089-7690 (online)
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