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Title

Dynamical and spectroscopic studies of nonrigid molecules. Application to the visible spectrum of thioacetaldehyde

AuthorsSmeyers, Y. G.; Niño, A.; Moule, D. C.
Issue Date15-Oct-1990
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 93: 5786-5795 (1990)
AbstractThe methyl torsion and aldehydic hydrogen wagging modes are studied theoretically in thioacetaldehyde, in both ground and first triplet excited states. For this purpose, the potential energy surfaces were determined by ab initio restricted Hartree Fock and unrestricted Hartree Fock calculations with 4-31 basis set + d orbitals on the sulphur atom. The two electronic states were found to have different preferred conformations. The singlet state exhibits a planar eclipsed conformation, whereas the structure of the triplet state is anti-eclipsed and pyramidal. It was found that a potential function, which was constructed from a symmetry adapted double Fourier expansion of the wagging and torsional coordinates, gave a reasonable fit to the energy points. The two-dimensional Schrödinger equations for the torsion and wagging motions were solved for both singlet and triplet states, taking into account the internal symmetry and the appropriate basis. The relative band locations and the intensities (Franck-Condon factors) were evaluated from the eigenvalues and the eigenvectors. Spectra were calculated for the thioacetaldehyde CH 3CHS/CH3CDS/CD3CHS/CD3CDS isotopomers. New assignments for the higher bands in the CH3CHS spectrum are proposed. © 1990 American Institute of Physics.
Description10 pags., 9 figs., 7 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.459574
URIhttp://hdl.handle.net/10261/216216
Identifiersdoi: 10.1063/1.459574
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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