The 3ν3 band of 32S16O2: Line positions and intensities

Lafferty, W. J.; Fraser, Gerald T.; Pine, A. S.; Flaud, J.‐M.; Camy‐Peyret, C.; Dana, V.; Mandin, J.-Y.; Barbe, A.; Plateaux, J.J.; Bouazza, S.

doi:10.1016/0022-2852(92)90028-m

Cited by 38 publications

(13 citation statements)

References 39 publications

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“…The frequencies of these SO 2 transitions are extremely enings of the blended transitions are obtained at lower pressures, sometimes with constraints that average adjawell predicted by the constants determined from the microwave and far-infrared FTIR data (28). The rms devia-cent lines and fix their relative positions and intensities.…”

Section: Methodsmentioning

confidence: 99%

A Terahertz Photomixing Spectrometer: Application to SO2Self Broadening

Pine

Suenram

Brown

et al. 1996

Journal of Molecular Spectroscopy

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102

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Section: Methodsmentioning

confidence: 99%

A Terahertz Photomixing Spectrometer: Application to SO2Self Broadening

Pine

Suenram

Brown

et al. 1996

Journal of Molecular Spectroscopy

Self Cite

102

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“…20͒ found harmonic frequencies for SO 2 at that level which differ by Ϫ28.9, Ϫ5.6, and Ϫ37.8 cm Ϫ1 from the most reliable experimentally derived values. 3 The computed bond distance at that level, normally expected to be about 0.006 Å too long, 21 was found to be 0.017 Å too long. 19 In the paper on the extension of the semiempirical Gaussian-1 ͑G1͒ model 22 to second-row molecules, 23 it was noted that the computed total atomization energy ͑TAE͒ of SO 2 exhibited an unusually large error ͑calculated value 7.4 kcal/mol too low͒.…”

Section: Introductionmentioning

confidence: 89%

Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2: The importance of inner polarization functions

Martin

1998

The Journal of Chemical Physics

175

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Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupledcluster study of the Sc F 3 and Fe F 3 molecular structures and spectraThe total atomization energies, geometries, and anharmonic force fields of the SO and SO 2 molecules have been studied at the augmented coupled cluster ͓CCSD͑T͔͒ level near the one-particle basis set limit. The effect of core correlation has been accounted for. The addition of high-exponent d and f ''inner polarization functions'' to the sulfur basis set was found to be essential for obtaining reliable molecular geometries. The differential effect of core correlation on computed properties is in fact much less important. The CCSD͑T͒ one-particle basis set limit for the symmetric stretching frequencies appears to be higher than the exact value, while the antisymmetric stretching frequency benefits from an error cancellation. The basis set extension effects of diffuse functions and inner polarization functions appear to be nearly perfectly additive. Our best computed atomization energies and geometries agree to within 0.1 kcal/mol, 0.0004 Å, and 0.03 degrees with experiment: The errors in the fundamentals of SO 2 are ϩ3.9, Ϫ0.4, and ϩ0.4 cm Ϫ1 . The best computed quartic force field for SO 2 should provide a good starting point for a new experimental refinement.

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“…(see, e.g., reviews in [1,2]). Therefore, spectroscopic studies of the sulfur dioxide molecule have been made during many years in microwave (see, e.g., review in Ref.…”

Section: Introductionmentioning

confidence: 98%

“…At the same time, as to our knowledge of high resolution studies of bands corresponding to triple excitation of stretching quanta, only two of them have been analyzed before with high resolution: the 3m 3 band has been discussed in Refs. [1,26], and 2m 1 þ m 3 band has been considered in Ref. [31].…”

Section: Introductionmentioning

confidence: 99%