Analytical potentials for triatomic molecules

IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO₂ and O₃

S. Carter Department of Chemistry, University of Reading, Reading, RG6 2AD, England

I.M. Mills Department of Chemistry, University of Reading, Reading, RG6 2AD, England

J.N. Murrell School of Molecular Sciences, University of Sussex, Brighton, BN1 9QJ, England

A.J.C. Varandas Department of Chemistry, University of Coimbra, 3000, Coimbra, Portugal

Abstract

Analytical potential energy functions which are valid at all dissociation limits have been derived for the ground states of SO₂ and O₃. The procedure involves minimizing the errors between the observed vibrational spectra and spectra calculated by a variational procedure. Good agreement is obtained between the observed and calculated spectra for both molecules. Comparisons are made between anharmonic force fields, previously determined from the spectral data, and the force fields obtained by differentiating the derived analytical functions at the equilibrium configurations.

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Analytical potentials for triatomic molecules

IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO₂ and O₃

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Analytical potentials for triatomic molecules

IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO2 and O3

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IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO₂ and O₃