Literature DB >> 16839056

CH-stretching overtone spectroscopy of 1,1,1,2-tetrafluoroethane.

Brian G Saar1, Adam H Steeves, John W Thoman, Daryl L Howard, Daniel P Schofield, Henrik G Kjaergaard.   

Abstract

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.

Entities:  

Year:  2005        PMID: 16839056     DOI: 10.1021/jp058060k

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  3 in total

1.  Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a).

Authors:  Gessenildo Pereira Rodrigues; Juracy Régis Lucena; Elizete Ventura; Silmar Andrade do Monte
Journal:  J Mol Model       Date:  2014-08-19       Impact factor: 1.810

2.  Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes.

Authors:  Bryan M Wong; Maria M Fadri; Sumathy Raman
Journal:  J Comput Chem       Date:  2008-02       Impact factor: 3.376

3.  Refractive Index at Low Temperature of Tetrachloromethane and Tetrafluoroethane Cryovacuum Condensates.

Authors:  Abdurakhman U Aldiyarov; Dmitriy Yurievich Sokolov; Assel Yerzhumayevna Nurmukan; Miguel Angel Ramos
Journal:  ACS Omega       Date:  2020-05-11
  3 in total

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