Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.

@article{Puzzarini2014MolecularSA,
  title={Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.},
  author={Cristina Puzzarini and Emanuele Penocchio and Malgorzata Biczysko and Vincenzo Barone},
  journal={The journal of physical chemistry. A},
  year={2014},
  volume={118 33},
  pages={6648-56}
}
A comprehensive study of the molecular structure and IR spectrum of cis and trans acrolein has been performed by an integrated computational approach coupling methods rooted in the coupled-cluster ansatz and the density functional theory. From the one side, DFT anharmonic force fields allow us to determine very reliable semiexperimental structures for both isomers, which are in remarkable agreement with the geometries issuing from CCSD(T) computations accounting for the extrapolation to the… CONTINUE READING
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