Analysis of the Coriolis perturbed rovibrational spectrum of the C O asymmetric stretch and C C symmetric stretch of trimethylene oxide
| Autor: | Omar Mahassneh, Jennifer van Wijngaarden |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics Infrared Anharmonicity Rotational–vibrational spectroscopy 010402 general chemistry 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Spectral line 0104 chemical sciences Vibration Excited state 0103 physical sciences Physical and Theoretical Chemistry Spectroscopy Excitation Basis set |
| Zdroj: | Journal of Molecular Spectroscopy. 371:111322 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2020.111322 |
| Popis: | Rotationally-resolved vibrational spectra of trimethylene oxide (c-C3H6O) were recorded using synchrotron radiation from the Canadian Light Source between 400 and 1200 cm−1 with a resolution of 0.000959 cm−1. The dense spectra are composed of transitions arising from excitation of several fundamental vibrations as well as hotbands and combination bands involving the very low frequency ring puckering (ν18) vibration at ~53 cm−1. To date, 3452 transitions have been assigned corresponding to the C O asymmetric stretch (ν23) at ~1008 cm−1 and the C C symmetric stretch (ν6) at ~1033 cm−1 which are coupled via second order c-type Coriolis interaction. An additional perturbation from a lower energy state was observed and attributed to a first order b-type interaction with a state that is likely the combination of the C C asymmetric stretching (ν24) at ~937 cm−1 and ring puckering motions. An additional 916 transitions involving the C O stretching mode were assigned to two hotbands that originate in the first and second excited ring puckering states of trimethylene oxide. Accurate band centers for the ν6, ν23, ν23 + ν18, ν23 + 2ν18 and ν24 + ν18 vibrational states were determined and are compared with harmonic and anharmonic frequency estimates at the MP2 and DFT B3LYP levels using the 6-311++G(d,p) basis set. The analysis of additional features at lower frequency is in progress and will be reported in a subsequent article. |
| Databáze: | OpenAIRE |
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