Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

54 Poster session, D7IR spectroscopy of HCFC-31 from the FAR up to the NIRregion: a combined experimental and computational studyAndrea Pietropolli Charmet 1 , Paolo Stoppa 1 , Nicola Tasinato 1 , SantiGiorgianni 1 , Cristina Puzzarini 2 , Malgorzata Biczysko 3 , Julien Bloino 3 ,Chiara Cappelli 3 , Ivan Carmineo 31 Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia,Calle Larga S. Marta 2137, I–30123 Venezia, Italy, jacpnike@unive.it; 2 Dipartimento diChimica "G. Ciamician", Universita' di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy;3 Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyPietropolli CharmetStoppa P.Tasinato N.Giorgianni S.Puzzarini C.Biczysko M.Bloino J.Cappelli C.Carmineo I.Many absorption bands of chlorofluoromethane (CH 2 FCl, HCFC-31) falling in theatmospheric window have been the subject of high resolution studies, but up to now thevibrational analysis of its infrared spectra up to the overtone region is still lacking. Herewe present the results of the detailed study of its vibrational features in the range 300 –9000 cm -1 . The gas phase Fourier transform infrared spectra of HCFC-31 have beenrecorded at medium resolution (up to 0.2 cm -1 ) from the far up to the near infraredregion. Besides to all the fundamentals, the vibrational analysis has led to theassignment of many overtone and combination bands. From the absorption cross sectionspectrum obtained by multi-spectrum least squares analysis, accurate values ofintegrated band intensities have been determined for all the most relevant absorptionsfalling in the range 400 – 6000 cm -1 . By employing a narrowband model and taking intoaccount all the data in the range 400 – 2500 cm -1 , the radiative forcing as well as theGlobal Warming Potential (GWP) of HCFC-31 have been determined. The vibrationalanalysis has been supported by high level quantum chemical computations performedby employing both the second-order Møller-Plesset perturbation theory (MP2) and thecoupled cluster method with single and double excitations augmented by a perturbativetreatment of connected triples, CCSD(T). Different correlation consistent basis setshave been used to compute reliable values of vibrational frequencies, anharmonicityconstants, interaction parameters as well as band intensities.