dc.creator Jensen, Per en_US dc.creator Bunker, P. R. en_US dc.date.accessioned 2007-08-31T14:11:29Z dc.date.available 2007-08-31T14:11:29Z dc.date.issued 1982 en_US dc.identifier 1982-RF-13 en_US dc.identifier.uri http://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.abstract We 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.extent 94346 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE GEOMETRIES AND THE INVERSION POTENTIAL FUNCTIONS OF FORMALDEHYDE AND THIOFORMALDEHYDE IN THE $\bar{A}^{1}A_{2}$ AND $\bar{a}^{3}A_{2}$ ELECTRONIC STATES en_US dc.type article en_US
﻿