Third-order anharmonic potential constants and equilibrium structures of the formyl and hydroperoxyl radicals |
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| Institution: | 1. Swiss Federal Laboratories for Materials Science and Technology (Empa), Laboratory for Concrete & Asphalt, 8600 Dübendorf, Switzerland;2. Salzburg University, Department of Chemistry and Physics of Materials, Section Materials Science and Mineralogy, Jakob Haringer Strasse 2a, Salzburg 5020, Austria;3. University of Vienna, Department for Mineralogy and Crystallography, Josef Holaubek Platz 2 (UZA 2), Vienna 1090, Austria;4. University of Grenoble Alpes, CNRS, Grenoble INP, SIMaP, 38000 Grenoble, France |
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| Abstract: | Observed vibration—rotation constants for HCO/DCO and HO2/DO2 are combined with vibrational frequencies and ground-state rotational constants in order to derive harmonic as well as third-order anharmonic potential constants, and also equilibrium structure parameters for the formyl and hydroperoxyl radicals. The “diagonal” terms of the third-order anharmonic constants thus obtained for the stretching modes are discussed in terms of the diatomic-molecule model. |
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