A. Barbe, M.R. De Backer-Barilly, Vl.G. Tyuterev, A. Campargue 1, S.Kassi 1 Updated line-list of 16 O 3 in the range 5860 – 7000 cm -1 deduced from CRDS.

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A. Barbe, M.R. De Backer-Barilly, Vl.G. Tyuterev, A. Campargue 1, S.Kassi 1 Updated line-list of 16 O 3 in the range 5860 – 7000 cm -1 deduced from CRDS spectra. Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089 Université de Reims Champagne – Ardenne France 1 Laboratoire de Spectrométrie Physique, UMR CNRS 5588, Université Joseph Fourier, Saint Martin d’Hères, France

The compact fibered CW-CRDS spectrometer (Grenoble) nm ( cm -1 ) Typical sensitivity 3  cm -1 Lambdameter Photodiode Optical isolator Laser diode Coupler AO Modulator laser ON threshold =f(T,I) 6nm/diode 40 diodes

Intensity calculations

# # #   Global survey of the 6000 – 6200 cm -1 spectral range 7 different diodes : without impurities : CO 2, H 2 O, CO

(350) (233) (171) (520) (242) (412) K a = 6 K a = 5 K a = 10, 11 K a = 9, 10 K a = 12 K a = 11 K a = 7,8,9 K a = 6,7,8 K a = 5,6,7 K a = 4,5,6 K a = 3 K a = 5 E/hc (cm -1 ) K a = 0,1,2 (313)

Calculated spectra of in 3 cases (normalisation on observed lines in the 6155 cm -1 region) All  of A and B bands All  of B band;  A =0 Only  1 for B band (  5 =0):

Nature of the work Vibrational Assignment Band centerNumber of transitions J maxK a max completed completed completed completed * completed completed * completed In progress In progress In progress In progress In progress completed completed * completed * ; In progress TOTAL : 5959 Assigned transitions in the range 6000—6900cm-1

Improvements since 2006  1. Theoretical predictions of rotational constants available  2.Experimental range extended  3.Model of B type bands improved  4. Obvious: a lot of work

Observed and calculated spectrum of the band in the 6156 – 6157 cm -1 range * * Observed Calculated * CO Wavenumber (cm -1 ) Absorption Coefficient (a.u.)

(511)(233)(440) Number of transitions Number of levels J max25 K a max109 EVEV (94) (16) (45) A-(B+C)/ (42) (13) (44) (B+C)/ (74) (86) (14) (B-C)/ (40) (60) (16) D K  (60) (12) (g) D JK  (g) (20) (g) D J  (13) (20) (g) rms (10 -3 cm -1 ) Summary of the observations and Spectroscopic parameters of the effective Hamiltonian model for the (511) and (233) vibrational states of 16 O 3 (in cm -1 ).

Comparison between Obs. and Calc. spectrum in the P branch of (J’= 14) Observed spectrum Calculated spectrum CO 2 H2OH2O

( ) the weakest band observed so far 3  cm -1 molecule cm -2 Observed spectrum Calculated (331)-(000) Calculated (124)-(000) CO 2

JKaKcEobsNb EE o-c Example of derived energy levels with number of transitions, error and O-C in case of the (331) state JKaKcEobsNb EE o-c

Freq. Int. E low vup J Ka Kc vlow J Ka Kc isotope E E E E E E E E E E E E E E E E E E E E E E E E E E E Example of final line-list for the band.

Final comparison between Observed and Calculated spectrum ( ) Calculated Observed

Sym.Exp.(v 1 v 2 v 3 ) 0 a S( cm/mol) b Transitions c J maxK a maxLevels B (133) / /43332/389/9173/264 B (411) /29434/3411/11168/179 A (034) B (105) A (510) B (223) A (124) B (331) B (025) A (124) B (501) A (430) B (223) A (044) B (421) / d 34/362/834/169 B (205) /41935/356/11156/220 B (233) A (520) e A (242) B (035) B (511) B (233) Total :7684Total :4057

  + 2    18 O  + 3  +    16 O 3 Absorption coefficient (10 -6 cm -1 ) Absorption coefficient (a.u.) wavenumber (cm -1 ) Synthetic spectra for 16 O 3 and 18 O 3 corresponding to the same bands

Sym.Exp. (cm -1 )(Obs.-Calc.) a P 1 (%) b W1W1 P 2 (%)W2W2 P 3 (%)W3W3 B (025) (223) 0 9.1(313) 0 A (430) 0 9.8(322) 0 8.7(124) 0 B (501) (303) 0 3.0(105) 0 B (115) (313) (223) 0 Sym.Exp. (cm -1 ) (Obs.-Calc.) a P 1 (%) b W1W1 P 2 (%)W2W2 P 3 (%)W3W3 B (025) (313) (115) 0 A (430) (214) 0 8.8(322) 0 B (501) (303) 0 3.3(105)0 B (223) (313)018.8(115)0 Notes: a Difference between the vibrational energy values obtained from the experimental data reduction with variational predictions calculated [1] from the PES of Ref. [2]. b Columns 4-9 represent three major contributions for the decomposition of corresponding wave functions derived from the potential function [2, 3] in normal mode coordinates q 1, q 2, q 3 using 10th order Contact Transformations [1]. Columns Pn’s indicate the mixing coefficients (in %) of  eff in the harmonic normal mode basis. Columns Wn’s indicate the corresponding vibration normal mode quantum numbers (v 1 v 2 v 3 ) 0. n is the order of the contribution. The subscript “0” of (v 1 v 2 v 3 ) 0 means the normal mode representation. Comparison between observed and predicted band centers for 18 O 3 and 16 O 3 corresponding to the previous figure 18 O 3 16 O 3

Conclusion   As the energy increases, the number of interacting levels becomes larger and larger. Then a confident assignment accounting for interacting “Dark” states is almost impossible without good predictions of the band centers and rotational constants. The point is that these good predictions allow the assignments of weaker and weaker bands (lines of a few cm/molecule become possible). The observation of the band is a typical example.   With this work, near dissociation, we may say that O 3 is now one of the most studied molecule, where the energy levels of 74 rovibrational states are obtained up to 7500 cm -1 for 16 O 3, and as much for 18 O 3.   For all this work, including isotopomers studies, and in addition to the precise knowledge of molecular properties of ozone (Potential energy surface and Dipole Moment Surface), there are at least two direct fields of applications:   Non L.T.E   Progress in the understanding of the anomalous enrichment of ozone isotopes in the atmosphere.