Ultraviolet Cavity Ringdown Spectra and the S1(n,π*) Ring-Inversion Potential Energy Function for 2-Cyclohexen-1-one-d0and Its 2,6,6-d3Isotopomer

2008 ◽  
Vol 112 (1) ◽  
pp. 38-44 ◽  
Author(s):  
Mohamed Z. M. Rishard ◽  
Elizabeth A. Brown ◽  
Logan K. Ausman ◽  
Stephen Drucker ◽  
Jaebum Choo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Ring Inversion ◽  
Cavity Ringdown

Ultraviolet cavity ringdown spectra of 2-cyclohexen-1-one and its potential energy function and structure for the electronic ground state

2004 ◽  
Vol 82 (6) ◽  
pp. 867-872 ◽  
Author(s):  
Emily J Gilles ◽  
Jaebum Choo ◽  
Daniel Autrey ◽  
Mohamed Rishard ◽  
Stephen Drucker ◽  
...  
Keyword(s):  
Potential Energy ◽  
Raman Spectra ◽  
Energy Function ◽  
Density Functional ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Basis Set ◽  
Cavity Ringdown ◽  
Fundamental Frequencies

The S1(n,π*) ← 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 (v39) 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 v39, v38, and v37 have been determined. From observed v39 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.Key words: cavity ringdown spectra, 2-cyclohexen-1-one, Raman spectra, potential energy function, inversion barrier.

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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