Title
Infrared spectra of <tex>$^{12}CF_{2}=^{12}CH_{2}$</tex> and <tex>$^{12}CF_{2}=$$^{13}CH_{2}$</tex>, quantum-chemical calculations of anharmonicity, and analyses of resonancesInfrared spectra of <tex>$^{12}CF_{2}=^{12}CH_{2}$</tex> and <tex>$^{12}CF_{2}=$$^{13}CH_{2}$</tex>, quantum-chemical calculations of anharmonicity, and analyses of resonances
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Molecular Spectroscopy
Publication type
article
Publication
Washington, D.C.,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
114(2010):18, p. 5728-5742
ISSN
1089-5639
1520-5215
ISI
000277280400014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Infrared spectra obtained in gas and liquid argon phases are reported for 12CF2&#9552;12CH2 and 12CF2&#9552;13CH2. These spectra firmly establish the positions of ν3(A1) and ν6(A2) for both isotopomers. Using anharmonicity constants from MP2 calculations, Fermi resonances affecting ν1(A1), ν2(A1), ν3, and ν8(B1) are analyzed. Deperturbed fundamental frequencies from these analyses are used in conjunction with unaffected fundamentals and ab initio anharmonicity data to predict all 12 observed harmonic frequencies. A Darling−Dennison type resonance between 2ν6 and ν11 + ν12 is diagnosed, the calculation of which from ab initio data requires modification of the existing second-order treatment of such constants, where Fermi resonance type terms are also present. Predictions are made of many overtone and combination band frequencies, aiding assignment of observed spectra. From the isolated CH stretching frequency obtained here of 3125.4 cm−1, the C−H equilibrium bond length is predicted to be 1.0762(11) Å.
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