Structures of low-lying electronic states of the fluoroformyloxyl radical
- 1 September 1989
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 68 (1) , 255-260
- https://doi.org/10.1080/00268978900102111
Abstract
Spectroscopic characteristics of low-lying electronic states of fluoroformyloxyl FC(O)O have been predicted using ab initio molecular orbital techniques. Equilibrium geometries of this species were optimized up to the UMP2/6-31G* level of theory. Higher order correlation and spin contamination contributions to the energies have been corrected in order to obtain relative energetics of the excited states of the fluoroformyloxyl species. Our calculations indicate a 2 B 2 ground state for FC(O)O. The energetic ordering of the other states is consistent with earlier predictions for the formyloxyl radical HC(O)O.Keywords
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