The ν5 vibrational frequency of the vinyl radical: Conflict between theory and experiment

The ν5 vibrational frequency of the vinyl radical: Conflict between theory and experiment

A balanced theoretical treatment of the X̃ 2A′ state of the vinyl radical is performed via application of equation-of-motion coupled cluster theory for ionized states from the anion. Good agreement with experiment is generally found. The only exception is the ν5 vibrational mode, which seems to have...

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Veröffentlicht in:The Journal of chemical physics 2002-11, Vol.117 (17), p.7914-7916
Hauptverfasser: Sattelmeyer, Kurt W., Schaefer, Henry F.
Format: Artikel
Sprache:eng
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Zusammenfassung:A balanced theoretical treatment of the X̃ 2A′ state of the vinyl radical is performed via application of equation-of-motion coupled cluster theory for ionized states from the anion. Good agreement with experiment is generally found. The only exception is the ν5 vibrational mode, which seems to have been misassigned experimentally.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1510123