Toward a Complete Understanding of the Vinyl Fluoride Spectrum in the Atmospheric Region

Year: 2011

Authors: Tasinato N., Stoppa P., Pietropolli Charmet A., Giorgianni S., Buffa G., Gambi A.

Autors Affiliation: Dipartimento di Chimica Fisica, Università Ca’ Foscari Calle Largo S Marta 2137, I-30123 Venice, Italy; INO-CNR and Dipartimento di Fisica \”E. Fermi\” Università di Pisa, Largo Pontecorvo 3, I-56127 Pisa, Italy; Dipartimento di Scienze e Tecnologie Chimiche, Università degli Studi di Udine, Via Cotonificio 108, I-33100 Udine, Italy

Abstract: A deep and comprehensive investigation of the vinyl fluoride (CH2CHF) spectrum in the atmospheric window around 8.7 mu m is presented. At first, the ro-vibrational patterns are modelled to an effective Hamiltonian, which also takes into account the coupling of the C-F stretching vibration, v(7), with the neighbouring vibrational combination v(9) + v(12). The obtained Hamiltonian gives very accurate simulations and predictions of the ro-vibrational quantum energies. Then, in the main part of the work, an experimental and theoretical study of vinyl fluoride self-broadening collisions is carried out for the first time. The broadening coefficients obtained experimentally are compared with those calculated by a semiclassical theory, demonstrating a significant contribution of collisional coupling effects between lines connecting pairs of degenerate (or nearly degenerate) rotational levels. Finally, the experimentally retrieved integrated absorption coefficients are used to calculate the absorption cross-section of the v(7) normal mode, from which dipole transition moments are derived. The obtained results provide a deep insight into the spectral behaviour of vinyl fluoride, in a spectral region of primary relevance for atmospheric and environmental determinations. Indeed, the data presented constitute an accurate model for the remote sensing, of vinyl fluoride-a molecule of proved industrial importance which can lead to hazardous effects in the atmosphere and affects human’s health.

Journal/Review: CHEMPHYSCHEM

Volume: 12 (2)      Pages from: 356  to: 363

More Information: This work was financially supported by PRIN 2007 (project: Trasferimenti di energia, carica e molecole in sistemi complessi).
KeyWords: collisional coupling; dipole transition moments; IR spectroscopy; molecular collisions; single-molecule studies
DOI: 10.1002/cphc.201000859

Citations: 20
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