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ELECTRONIC GROUND STATE OF 2-CYCLOHEXEN-1-ONE: STRUCTURE AND INVERSION POTENTIAL ELUCIDATED BY ULTRAVIOLET CAVITY RINGDOWN SPECTROSCOPY AND DFT CALCULATIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/21182

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Title: ELECTRONIC GROUND STATE OF 2-CYCLOHEXEN-1-ONE: STRUCTURE AND INVERSION POTENTIAL ELUCIDATED BY ULTRAVIOLET CAVITY RINGDOWN SPECTROSCOPY AND DFT CALCULATIONS
Creators: Gilles, Emily J.; Drucker, Stephen; Choo, Jaebum; Autrey, Daniel; Rishard, Mohamed; Laane, J.
Issue Date: 2004
Abstract: The $S_{1}(n, \pi^{\ast}) \leftarrow S_{0}$ cavity ringdown spectrum of 2-cyclohexen-1-one vapor has been recorded in the vicinity of the origin band, which is at $26,089.1 \pm 0.1 cm^{-1}$. Observation of hot bands in the spectrum has permitted the determination of several low-frequency fundamentals and overtones in the ground electronic state. The lowest two excited quantum states for the inversion vibration, $\nu_{39}$, were found to be at 99.0 and $197.0 cm^{-1}$. Together with previously published far-infrared spectra and vapor-phase Raman spectra, the fundamental frequencies for $\nu_{37}$ and $\nu_{38}$ have also been established. From observed $\nu_{39}$ levels, the barrier to inversion was determined experimentally to be $1900 \pm300 cm^{-1}$, which is very different from values of 935 and $3379 cm^{-1}$ previously reported from Raman and far-infrared data, respectively. Density functional calculations carried out in the present work give a barrier value of $2090 cm^{-1}$ when the $B3LYP/6-311 + G(d,p)$ basis set is used.
URI: http://hdl.handle.net/1811/21182
Other Identifiers: 2004-MF-08
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