Ultraviolet cavity ringdown spectra of 2-cyclohexen-1-one and its potential energy function and structure for the electronic ground state
- Authors
- Gilles, Emily J.; Choo, Jaebum; Autrey, Daniel; Rishard, Mohamed; Drucker, Stephen; Laane, Jaan
- Issue Date
- Jun-2004
- Publisher
- CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
- Keywords
- cavity ringdown spectra; 2-cyclohexen-1-one; Raman spectra; potential energy function; inversion barrier
- Citation
- CANADIAN JOURNAL OF CHEMISTRY, v.82, no.6, pp 867 - 872
- Pages
- 6
- Journal Title
- CANADIAN JOURNAL OF CHEMISTRY
- Volume
- 82
- Number
- 6
- Start Page
- 867
- End Page
- 872
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/47119
- DOI
- 10.1139/V04-070
- ISSN
- 0008-4042
1480-3291
- Abstract
- The S-1(n,pi*) <-- S-0 cavity ringdown spectrum of 2-cyclohexen-1-one vapor has been recorded in the vicinity of the 0(0)(0) band, which is at 26 089.1 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 (v(39)) were found to be at 99.0 and 197.0 cm(-1). Together with previously published far-IR spectra and vapor-phase Raman spectra, the fundamental frequencies for v(39), v(38), and v(37) have been determined. From observed v(39) levels, the barrier to inversion has been determined experimentally to be 1900 +/- 300 cm(-1), which is very different from values of 935 and 3379 cm(-1) previously reported from Raman and far-IR data, respectively. Density functional calculations carried out in this paper give a barrier value of 2090 cm(-1) when the B3LYP/6-311+G(d,p) basis set is used.
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Collections - College of Natural Sciences > Department of Chemistry > 1. Journal Articles
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