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CH-stretching overtone spectroscopy of 1,1,1,2-tetrafluoroethane.
Saar, Brian G; Steeves, Adam H; Thoman, John W; Howard, Daryl L; Schofield, Daniel P; Kjaergaard, Henrik G.
Afiliação
  • Saar BG; Department of Chemistry, Williams College, Williamstown, Massachusetts 01267, USA.
J Phys Chem A ; 109(24): 5323-31, 2005 Jun 23.
Article em En | MEDLINE | ID: mdl-16839056
We have recorded the vibrational absorption spectrum of 1,1,1,2-tetrafluoroethane (HFC-134a) in the fundamental and first five CH-stretching overtone regions with the use of Fourier transform infrared, dispersive long-path, intracavity laser photoacoustic, and cavity ringdown spectroscopies. We compare our measured total oscillator strengths in each region with intensities calculated using an anharmonic oscillator local mode model. We calculate intensities with 1D, 2D, and 3D Hamiltonians, including one or two CH stretches and two CH stretches with the HCH bending mode, respectively. The dipole moment function is calculated ab initio with self-consistent-field Hartree-Fock and density functional theories combined with double- and triple-zeta-quality basis sets. We find that the basis set choice affects the total intensity more than the choice of the Hamiltonian. We achieve agreement between the calculated and measured total intensities of approximately a factor of 2 or better for the fundamental and first five overtones.
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Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2005 Tipo de documento: Article
Buscar no Google
Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2005 Tipo de documento: Article