Theoretical study on the electronic states of formylcarbene (HC.CHO) and triplet ketene (H2CCO) and the ultraviolet absorption spectra attributable to these molecules |
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Authors: | Chaudhuri Rajat K Krishnamachari S L N G |
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Affiliation: | Indian Institute of Astrophysics, Bangalore 560034, India. |
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Abstract: | The adiabatic energies, vibrational frequencies, and geometries of the ground and excited electronic states of formylcarbene and the triplet electronic states of ketene are calculated employing the state-of-the art ab initio methods. With the help of these calculations, certain ultraviolet (UV) absorption bands observed in the flash photolysis of oxazole and iso-oxazole are assigned to formylcarbene and triplet ketene. |
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