Assignment and analysis of the rotational spectra of the v7=1, v12=1 and v13=1 vibrational states of CH3CCCCH
| Autor: | Cristina Puzzarini, Gabriele Cazzoli, Zbigniew Kisiel |
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| Rok vydání: | 2011 |
| Předmět: |
Physics
Degenerate mode Ab initio quantum chemistry methods Degenerate energy levels Anharmonicity Rotational spectroscopy Rotational–vibrational spectroscopy Physical and Theoretical Chemistry Atomic physics Rotational partition function Spectroscopy Atomic and Molecular Physics and Optics Spectral line |
| Zdroj: | Journal of Molecular Spectroscopy. 267:118-122 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2011.02.007 |
| Popis: | We have used the theoretical predictions from anharmonic force field calculations reported in our previous work [J. Mol. Spectrosc. 253 (2009) 106] to assign the pure rotational spectra in the v 12 and v 13 doubly degenerate bending modes of the main isotopic species of methyldiacetylene. The key experimentally determined spectroscopic constants are found to be in good agreement with calculation. The rotational spectrum in the lowest singly degenerate mode, the v 7 stretching mode, has also been assigned. The corresponding rotational constants require a revision of the previously reported computational results and point to the possibility of an interaction between ν 7 and 2 ν 13 . |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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