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dc.creatorJensen, Peren_US
dc.creatorBunker, P. R.en_US
dc.date.accessioned2007-08-31T14:11:29Z
dc.date.available2007-08-31T14:11:29Z
dc.date.issued1982en_US
dc.identifier1982-RF-13en_US
dc.identifier.urihttp://hdl.handle.net/1811/29157
dc.description$^{1}$M. Kreglewski, J. Mol. Structure 55, 135 (1979). $^{2}$S. Bell, Mol. Phys. 37, 255 (1979).en_US
dc.description.abstractWe have developed the ""semirigid invertor"" Hamiltonian to calculate rotation-inversion energy levels for an $X_{2}YZ$ formaldehyde-type molecule. In this model, the bond lengths and XYX angle are allowed to very as functions of the inversion coordinate. This is an improvement over the rigid invertor Hamiltonian derived by $Kreglewski^{1}$. Least squares fits to the inversion-rotation energy levels of the $\bar{A}^{1}A_{2}$ and $\bar{a}^{3}A_{2}$ electronic states of $H_{2}CO, H_{2}^{13}CO, D_{2}CO, H_{2}CS$, and $D_{2}CS$ have been carried out, yielding the geometrical parameters and the effective inversion potential function for each molecule and electronic state. The barrier to planarity for formaldehyde was found to be $316 cm^{-1}$ in the singlet state and $762 cm^{-1}$ in the triplet state. This result does not agree with ab initio $calculations^{2}$. For thioformaldehyde, the barrier to planarity was found to be only $7 cm^{-1}$ in the triplet state, whereas the molecule is found to be planar in the singlet state.en_US
dc.format.extent94346 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE GEOMETRIES AND THE INVERSION POTENTIAL FUNCTIONS OF FORMALDEHYDE AND THIOFORMALDEHYDE IN THE $\bar{A}^{1}A_{2}$ AND $\bar{a}^{3}A_{2}$ ELECTRONIC STATESen_US
dc.typearticleen_US


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