The CH3CHOO 'Criegee intermediate' and its anion: Isomers, infrared spectra, and W3-F12 energetics
| Autor: | Marcus Kettner, Amir Karton, Duncan A. Wild, Allan J. McKinley |
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| Předmět: |
Chemical Physics (physics.chem-ph)
Photoemission spectroscopy Chemistry Energetics FOS: Physical sciences General Physics and Astronomy Infrared spectroscopy Ion Computational chemistry Criegee intermediate Physics - Chemical Physics Physical chemistry Physical and Theoretical Chemistry Cis–trans isomerism |
| Zdroj: | ResearcherID |
| Popis: | For the CH3CHOO Criegee intermediates (ethanal-oxide) and analogous anions, we obtain heats of formations and electron affinities at CCSDT(Q)/CBS level of theory by means of the high-level W3-F12 thermochemical protocol. The electron affinities amount to 0.20 eV and 0.35 eV for the cis and trans isomer, respectively. Neutral cis and trans isomers are separated by 14.1 kJ/mol, the anions are almost isoenergetic (0.4 kJ/mol separation). Harmonic vibrational frequencies are presented at CCSD(T)/aug'-cc-pVTZ level of theory. Since the synthesis of these species in gas-phase experiments might be possible in the near future, we include a predicted photoelectron spectrum. Comment: arXiv admin note: substantial text overlap with arXiv:1309.2554 |
| Databáze: | OpenAIRE |
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