Analysis of the 18 O 3 CRDS spectra in the 6000 – 7000 cm -1 spectral range : comparison with 16 O 3. Marie-Renée De Backer-Barilly, Alain Barbe, Vladimir.

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Presentation transcript:

Analysis of the 18 O 3 CRDS spectra in the 6000 – 7000 cm -1 spectral range : comparison with 16 O 3. Marie-Renée De Backer-Barilly, Alain Barbe, Vladimir G. Tyuterev Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 6089, Université de Reims Champagne Ardenne, Moulin de la Housse, BP REIMS Cedex 2, France Eugeniya Starikova Laboratory of Theoretical Spectroscopy of IAO SB RAN, av. Akademicheskii 1, TOMSK, Russia. Alain Campargue, Samir Kassi, Anwen Liu. Laboratoire de Spectrométrie Physique, UMR CNRS 5588, Université Joseph Fourier, BP Saint Martin d'Hères Cedex, France. During the last two years, we have investigated the high energy levels of the 16 O 3 molecule 1, and references herein, approaching the dissociation limit (~8000 cm -1 ) from high sensitivity CW-CRDS spectra recorded in Grenoble. The spectra of the totally substituted 18 O 3 isotopologue have been also recorded in the same 6000 – 7000 cm -1 spectral range in order to provide complementary information on the Potential Energy and the Dipole Moment Surfaces. Up today, 15 bands (10 A-type bands and 5 B-type bands) have been observed and analyzed in that range. We present here the results of the analyses : range of observed quantum numbers and rms for each observed band ; parameters of the effective Hamiltonian and effective transition moment, and several comparisons between observed and calculated spectra for selected spectral regions. The comparison between the vibrational energies predicted from the potential function and the observed band centers will be discussed for the the 18 O 3 isotopologue and the 16 O 3 molecule. Reference 1- A. Campargue, A. Barbe, M.-R. De Backer-Barilly, Vl. G. Tyuterev and S. Kassi Phys. Chem. Chem. Phys., 10, , (2008). Summary Photodiode Lambdameter Optical isolator Laser diode Coupler AO Modulator laser ON Laser OFF threshold =f(T,I) 6nm/diode 40 diodes The fibered CW- CRDS spectrometer Spectral region: nm ( cm -1 ) Routine sensitivity 3  cm -1 Experimental setup 18 O 3 16 O 3 Sym.Exp. (cm -1 )(Obs.-Calc.) a P 1 (%) b W1W1 P 2 (%)W2W2 P 3 (%)W3W3 Exp. (cm -1 ) (Obs.-Calc.) a P 1 (%) b W1W1 P 2 (%)W2W2 P 3 (%)W3W3 B (025) (223) 0 9.1(313) (025) (313) (115) 0 A (430) 0 9.8(322) 0 8.7(124) (430) (214) 0 8.8(322) 0 B (501) (303) 0 3.0(105) (501) (303) 0 3.3(105)0 A (214) (124) (412) 0 B (115) (313) (223) (223) (313)018.8(115)0 A (016) (304) 0 9.6(106) 0 A (350) (044) (242) 0 B (205) (403) (115) (205) (421)020.0(403)0 B (233_1) (143) (035) (233_1) (143)010.2(125)0 B (035) (323) (125) (035) (063)012.8(171)0 A (134) (224) (422) 0 B (511) (313) 0 5.9(007) (511) (313)08.0(007)0 B (233_2) (323) 0 9.2(125) (233_2) (035)012.0(431)0 B (125) (431) (413) 0 B (431) (323) (233) 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 of the observed band centers with the theoretical predictions C 18 O 2 C 16 O 2 Overview of the 18 O 3 CRDS spectra H2O Sym.Exp.(v 1 v 2 v 3 ) 0 a Transitions b J maxK a maxLevels rms (×10 3 cm -1 ) B (025) A (430) B (501) A (214) B (115) A (016) A (350) 0 519,22, B (205) B (233_1) B (035) A (134) B (511) B (233_2) B (125) B (431) Total : 5064Total : 2812 Notes : a Dominant normal mode contribution in eigenvector expansion (see previous Table). b Number of transitions rovibrationally assigned Range of upper state quantum numbers for the transitions included in the fits Example of comparaison between Observed and Calculated Spectra References 1.Vl. G. Tyuterev, S. A. Tashkun and H. Seghir, to be published. 2.Vl. G. Tyuterev, S. A. Tashkun, P. Jensen, A. Barbe and T. Cours, J. Mol. Spectrosc., 1999, 198, 57–76. 3.Vl. G. Tyuterev, S. A. Tashkun, D. W. Schwenke, P. Jensen, T. Cours, A. Barbe and M. Jacon, Chem. Phys. Lett., 2000, 316, 271–279. Overview of the and bands : 6200 – 6300 cm -1 region Example of agreement in the R-branch of the band Observed spectrum Calculated spectrum Observed spectrum Calculated spectrum Example of assignments in the P-branch of the band (with some lines of the band: assignment in red) Calculated spectrum Observed spectrum P19 0 P C 16 O 2 P17 4 Q C 18 O 2 P15 6 P16 5 P18 2 P10 9 Q    C 18 O P12 8 ; C 18 O Q22 9 Q16 9