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

192 Poster session, J29Ozone FTS spectrum in the range 3300-3600 cm -1 revisited:half theoretical / half empirical model for the polyad of stronglycoupled (220)/(121)/(022) states.Alain Barbe 1 , Marie-Renée De Backer 1 , Evgeniya Starikova 1,2 , Sergei Tashkun 2 ,Xavier Thomas 1 , Vladimir Tyuterev 1Barbe A.De Backer M.-R.Starikova E.Tashkun S.Thomas X.Tyuterev V.2 Université de Reims, France, E-mails: alain.barbe@univ-reims.fr, mr.debacker@univreims.fr,xavier.thomas@univ-reims.fr, vladimir.tyuterev@univ-reims.fr; 2 LTS, V.E. ZuevInstitute of Atmospheric Optics, Russia, E-mail: starikova_e@iao.ru, tashkun@rambler.ruThe infrared spectrum of 16 O 3 has been recorded anew in the ranges 3300-3600 cm -1 by theFourier Transform Spectrometer of Reims [1], with an improved signal/noise ratio. In thisspectral range the weak 2ν 1 +2ν 2 band is observed and assigned for the first time allowingto complete the triad of strongly interacting (220), (121), and (022) states [2]. To analyzethis polyad of coupled states we applied for the first time a new theoretical approach. It isbased on the determination of all resonance coupling parameters of the polyad effectiveHamiltonian model via very accurate predictions from a molecular potential energy surface(PES), using high-order Contact Transformation (CT) method [3-6]. Diagonal triad stateparameters were also computed via CT [5, 6] and served as initial values for a furtheroptimisation during the fit to observed transitions. This mixed half theoretical / halfempirical model (with 39 fitted and 77 theoretically constrained parameters) developed inthis work for the first time allows an excellent description of 1897 line positions with therms deviation ~0.001 cm -1 closed to the experimental precision.Thanks to the improved S/N ratio of our spectrometer we were also able to observe for thefirst time two new hot bands: ν 2 +4ν 3 -ν 3 and ν 1 +ν 2 +3ν 3 -ν 1 .References[1] Régalia L. Habilitation à Diriger des Recherches; Université de Reims, 2004[2] S. Bouazza, A. Barbe, S. Mikhailenko et al, J. Mol. Spectrosc. 166, 365, 1994[3] Vl.G. Tyuterev, V.I. Perevalov, Chem. Phys. Lett. 74, 494, 1980[4] Yu.S. Makushkin, Vl.G. Tyuterev, Novosibirsk: Nauka, p. 1–239, 1984[5] Vl.G. Tyuterev, S.A. Tashkun, H. Seghir, SPIE, 5311, 164, 2004[6] Vl.G. Tyuterev, S.A. Tashkun, H. Seghir, in preparation