MICROWAVE AND FIR SPECTROSCOPY OF DIMETHYLSULFIDE IN THE GROUND, FIRST AND SECOND EXCITED TORSIONAL STATES V. Ilyushin1, I. Armieieva1, O. Dorovskaya1,

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Presentation transcript:

MICROWAVE AND FIR SPECTROSCOPY OF DIMETHYLSULFIDE IN THE GROUND, FIRST AND SECOND EXCITED TORSIONAL STATES V. Ilyushin1, I. Armieieva1, O. Dorovskaya1, M. Pogrebnyak1, I. Krapivin1, E. Alekseev1 , R. Motiyenko2, L. Margulès2, F. Kwabia Tchana3, A. Jabri4, L. Manceron5, S. Bauerecker6, C. Maul6 1 Institute of Radio Astronomy of NASU, Kharkov, Ukraine 2 Laboratoire PhLAM, Université de Lille 1, France 3 LISA, Université Paris-Est Créteil, Université Paris Diderot, France 4Sorbonne Universités, MONARIS, Paris, France 5 Synchrotron SOLEIL, Ligne AILES, Gif-sur-Yvette, France 6 Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Braunschweig, Germany

PAM_C2v_2tops computer program Motivation =0.062 PAM_C2v_2tops computer program H = (1/4) knpqr1r2s1s2t1t2 Bknpqr1r2s1s2t1t2  {J2kJznJxpJyq[pAr1pBr2cos(3s1A) cos(3s2B)sin(3t1A)sin(3t2B) + (-1)(n+q) pBr1pAr2cos(3s1B) cos(3s2A)sin(3t1B)sin(3t2A)] + [(-1)(n+q)sin(3t2A)sin(3t1B)cos(3s2A)cos(3s1B)pAr2pBr1 + sin(3t2B)sin(3t1A)cos(3s2B)cos(3s1A)pBr2pAr1]JyqJxpJznJ2k} =0.102

Motivation AA species only

MW spectrometer in Kharkiv BWO, 34 – 150 GHz PLL IF = 25 MHz FM modulated synthesizer 25 MHz Klystron 3.4 – 5.2 GHz IF = 5 MHz Absorbing cell Amplifier Lock-in detector Sine wave synthesizer 7 – 120 KHz DAC DDS AD9851 30 – 60 MHz Band-pass amplifier 390-430 MHz Synthesizer 360 MHz Frequency divider f/2 Frequency Doubler (optional) Detector Schottky Reference synthesizer 390-430 MHz

The Lille THz spectrometer Based on solid state sources Frequency multiplication technique Absorption cell – stainless steel tube 2.2 m Main detector InSb bolometer In the range 75 – 330 GHz solid state Schottky diode detectors Frequency multiplication chain in frequency range 150 – 990 GHz : Synthesizer Agilent E8257D 12.5-18.5 GHz Active multiplier (VDI) x6 75–110GHz Multipl. Passifs (VDI) x2: 150 – 220 GHz x3: 225 – 330 GHz x5: 400 – 500 GHz x6: 500 – 660 GHz x9: 750 – 990 GHz Variable attenuator THz spectrometer

SOLEIL synchrotron

Fragment of submillimeter wave spectrum of dimethylsulfide theory experiment theory experiment

Overview of the 15 = 1  0 torsional band of DMS theory experiment 149.0 177.5 206.0 cm-1 163.25 191.75 220.25

Q-branch theory experiment 182.43 182.93 183.43 cm-1 182.68 183.18 183.68

Fragment of R-branch theory experiment 198.66 198.78 198.90 cm-1 198.72 198.84 198.96

Fragment of P-branch theory experiment 163.05 163.19 163.33 cm-1 163.12 163.26 163.40

Reassignment of the FIR spectra AA transitions only A. Jabri, V. Van, H. V. L. Nguyen, H. Mouhib, F. Kwabia Tchana, L. Manceron, W. Stahl, and I. Kleiner, A&A 589, A127 (2016)

Overview of the data set fit quality # 23752 lines in the fit, wrms = 0.88, Jmax=60, Kamax=30 Npar = 89 Current work A. Jabri et al., A&A 589, A127 (2016) Unc. # rms 5 kHz 98 4.7 kHz 99 5.5 kHz 10 kHz 3814 8.7 kHz 30 kHz 7871 24.1 kHz 40 kHz 300 27.3 kHz 305 52.7 kHz 50 kHz 7134 54.7 kHz 18 48.6/ 69.7 kHz 100 kHz 3547 68.0 kHz 180 84.6 kHz 200 kHz 29 90.0 kHz 0.0004 cm-1 1013 0.00012 cm-1 578 0.00085 cm-1 gs 14499 transitions rms=48.79 kHz 11=1 10068 transitions rms=41.30 kHz 15 =1 9223 transitions rms=48.80 kHz 15  11 875 transitions rms=39.22 kHz

SUMMARY OF THE FIT More than 22 000 new lines were added to the dataset in the frequency range from 49 GHz to 660 GHz The dataset consists of 22739 microwave and 1013 FIR lines covering (15, 11) = (0,0),(0,1),(1,0) torsional states. The range of rotational quantum numbers is expanded up to J = 60 and Ka=30 Obtained theoretical model containing 89 parameters provides a fit within experimental error (weighted rms 0.88)

Comparison with ab initio calculations Senent M. L., Puzzarini C., Dominguez-Gomez R., Carvajal M., Hochlaf M., 2014, J. Chem. Phys., 140, 124302 CCSD(T)/AVTZ level A. Jabri, V. Van, H. V. L. Nguyen, H. Mouhib, F. Kwabia Tchana, L. Manceron, W. Stahl, and I. Kleiner, A&A 589, A127 (2016) 15 = 183.5812 cm-1 CCSD/VTZ anharmonic 182 cm-1 11 = 177.5400 cm-1 CCSD/VTZ anharmonic 177 cm-1

Thank you for your attention This work was done under support of the Volkswagen foundation. The assistance of Science and Technology Center in Ukraine is acknowledged (STCU partner project #P686).