Abstract
We report a comparison of the analysis of the low energy spectrum of 13CHF3 and 12CHF3 from the THz (FIR) range to the ν1 fundamental at high resolution (δ < 0.001 cm-1 or otherwise Doppler limited) on the basis of FTIR spectra taken both with ordinary light sources and with the synchrotron radiation from the Swiss Light Source. Several vibrational levels are accurately determined including, in particular, the 2ν4 CH-bending overtone and the ν1 CH-stretching fundamental of 13CHF3. Comparison of experimental results with those from accurate full dimensional vibrational calculations allows for a study of the time-dependent quantum dynamics of intramolecular vibrational redistribution (IVR) in the CH chromophore both on short time scales (fs) and longer time scales (ps) when coupling to the lower frequency modes becomes important and where the 12C/13C isotope effects are very large.
| Original language | English |
|---|---|
| Pages (from-to) | 26527-26534 |
| Number of pages | 8 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 19 |
| Issue number | 39 |
| DOIs | |
| Publication status | Published - 2017 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3. / Albert, Sieghard; Bekhtereva, Elena; Bolotova, Irina; Chen, Ziqiu; Fábri, Csaba; Hollenstein, Hans; Quack, Martin; Ulenikov, Oleg.
In: Physical Chemistry Chemical Physics, Vol. 19, No. 39, 2017, p. 26527-26534.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3
AU - Albert, Sieghard
AU - Bekhtereva, Elena
AU - Bolotova, Irina
AU - Chen, Ziqiu
AU - Fábri, Csaba
AU - Hollenstein, Hans
AU - Quack, Martin
AU - Ulenikov, Oleg
PY - 2017
Y1 - 2017
N2 - We report a comparison of the analysis of the low energy spectrum of 13CHF3 and 12CHF3 from the THz (FIR) range to the ν1 fundamental at high resolution (δ < 0.001 cm-1 or otherwise Doppler limited) on the basis of FTIR spectra taken both with ordinary light sources and with the synchrotron radiation from the Swiss Light Source. Several vibrational levels are accurately determined including, in particular, the 2ν4 CH-bending overtone and the ν1 CH-stretching fundamental of 13CHF3. Comparison of experimental results with those from accurate full dimensional vibrational calculations allows for a study of the time-dependent quantum dynamics of intramolecular vibrational redistribution (IVR) in the CH chromophore both on short time scales (fs) and longer time scales (ps) when coupling to the lower frequency modes becomes important and where the 12C/13C isotope effects are very large.
AB - We report a comparison of the analysis of the low energy spectrum of 13CHF3 and 12CHF3 from the THz (FIR) range to the ν1 fundamental at high resolution (δ < 0.001 cm-1 or otherwise Doppler limited) on the basis of FTIR spectra taken both with ordinary light sources and with the synchrotron radiation from the Swiss Light Source. Several vibrational levels are accurately determined including, in particular, the 2ν4 CH-bending overtone and the ν1 CH-stretching fundamental of 13CHF3. Comparison of experimental results with those from accurate full dimensional vibrational calculations allows for a study of the time-dependent quantum dynamics of intramolecular vibrational redistribution (IVR) in the CH chromophore both on short time scales (fs) and longer time scales (ps) when coupling to the lower frequency modes becomes important and where the 12C/13C isotope effects are very large.
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U2 - 10.1039/c7cp04762b
DO - 10.1039/c7cp04762b
M3 - Article
VL - 19
SP - 26527
EP - 26534
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 39
ER -