Ultraviolet cavity ringdown spectra of 2-cyclohexen-1-one and its potential energy function and structure for the electronic ground state
Document Type
Article
Publication Date
6-1-2004
Abstract
The S1(n,?*) ? S0 cavity ringdown spectrum of 2-cyclohexen-1-one vapor has been recorded in the vicinity of the 000 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 (?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 ?39, ?38, and ?37 have been determined. From observed ?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.
Recommended Citation
Gilles, Emily J.; Choo, Jaebum; Autrey, Daniel; Rishard, Mohamed; Drucker, Stephen; and Laane, Jaan, "Ultraviolet cavity ringdown spectra of 2-cyclohexen-1-one and its potential energy function and structure for the electronic ground state" (2004). College of Humanities and Social Sciences. 415.
https://digitalcommons.uncfsu.edu/college_humanities_social_sciences/415