The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone

V. Ilyushin, I. Armieieva, O. Dorovskaya, I. Krapivin, E. Alekseev, M. Tudorie, R. A. Motienko, L. Margulès, O. Pirali, E. S. Bekhtereva, S. Bauerecker, C. Maul, C. Sydow, B. J. Drouin

Результат исследований: Материалы для журналаСтатья

1 цитирование (Scopus)

Выдержка

We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra involving the three lowest torsional states of acetone ((CH3)2CO). New microwave measurements have been carried out between 34 and 940 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). The FIR spectrum of acetone has been recorded on the AILES beamline of the SOLEIL synchrotron facility. The new data involving torsion–rotation transitions with J up to 90 and Ka up to 52 were combined with previously published measurements and analyzed using a model developed recently to study the high resolution spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The final fit included 117 parameters to give an overall weighted root-mean-square deviation of 0.85 for the dataset consisting of 29,584 microwave and 1116 FIR line frequencies belonging, respectively, to the three lowest torsional states (ν1217) = (0,0), (1,0), (0,1) and to the observed fundamental band associated with the methyl-top torsion mode (ν1217) = (0,1) ← (0,0). The high values of rotational quantum numbers involved in this study provide an opportunity to test the performance of the PAM_C2v_2tops program approach for the case of highly excited rotational states.

Язык оригиналаАнглийский
Номер статьи111169
ЖурналJournal of Molecular Spectroscopy
Том363
DOI
СостояниеОпубликовано - 1 сен 2019

Отпечаток

pulse amplitude modulation
rotational spectra
Acetone
acetone
Pulse amplitude modulation
infrared spectra
Infrared radiation
Ukraine
microwaves
rotational states
France
quantum numbers
rotors
torsion
Microwave measurement
synchrotrons
spectrometers
Synchrotrons
deviation
Torsional stress

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Цитировать

The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone. / Ilyushin, V.; Armieieva, I.; Dorovskaya, O.; Krapivin, I.; Alekseev, E.; Tudorie, M.; Motienko, R. A.; Margulès, L.; Pirali, O.; Bekhtereva, E. S.; Bauerecker, S.; Maul, C.; Sydow, C.; Drouin, B. J.

В: Journal of Molecular Spectroscopy, Том 363, 111169, 01.09.2019.

Результат исследований: Материалы для журналаСтатья

Ilyushin, V, Armieieva, I, Dorovskaya, O, Krapivin, I, Alekseev, E, Tudorie, M, Motienko, RA, Margulès, L, Pirali, O, Bekhtereva, ES, Bauerecker, S, Maul, C, Sydow, C & Drouin, BJ 2019, 'The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone', Journal of Molecular Spectroscopy, том. 363, 111169. https://doi.org/10.1016/j.jms.2019.06.008
Ilyushin, V. ; Armieieva, I. ; Dorovskaya, O. ; Krapivin, I. ; Alekseev, E. ; Tudorie, M. ; Motienko, R. A. ; Margulès, L. ; Pirali, O. ; Bekhtereva, E. S. ; Bauerecker, S. ; Maul, C. ; Sydow, C. ; Drouin, B. J. / The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone. В: Journal of Molecular Spectroscopy. 2019 ; Том 363.
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title = "The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone",
abstract = "We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra involving the three lowest torsional states of acetone ((CH3)2CO). New microwave measurements have been carried out between 34 and 940 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). The FIR spectrum of acetone has been recorded on the AILES beamline of the SOLEIL synchrotron facility. The new data involving torsion–rotation transitions with J up to 90 and Ka up to 52 were combined with previously published measurements and analyzed using a model developed recently to study the high resolution spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The final fit included 117 parameters to give an overall weighted root-mean-square deviation of 0.85 for the dataset consisting of 29,584 microwave and 1116 FIR line frequencies belonging, respectively, to the three lowest torsional states (ν12,ν17) = (0,0), (1,0), (0,1) and to the observed fundamental band associated with the methyl-top torsion mode (ν12,ν17) = (0,1) ← (0,0). The high values of rotational quantum numbers involved in this study provide an opportunity to test the performance of the PAM_C2v_2tops program approach for the case of highly excited rotational states.",
keywords = "Acetone, Methyl top internal rotation, Microwave spectrum, Torsional fundamental band",
author = "V. Ilyushin and I. Armieieva and O. Dorovskaya and I. Krapivin and E. Alekseev and M. Tudorie and Motienko, {R. A.} and L. Margul{\`e}s and O. Pirali and Bekhtereva, {E. S.} and S. Bauerecker and C. Maul and C. Sydow and Drouin, {B. J.}",
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T1 - The torsional fundamental band and high-J rotational spectra of the ground, first and second excited torsional states of acetone

AU - Ilyushin, V.

AU - Armieieva, I.

AU - Dorovskaya, O.

AU - Krapivin, I.

AU - Alekseev, E.

AU - Tudorie, M.

AU - Motienko, R. A.

AU - Margulès, L.

AU - Pirali, O.

AU - Bekhtereva, E. S.

AU - Bauerecker, S.

AU - Maul, C.

AU - Sydow, C.

AU - Drouin, B. J.

PY - 2019/9/1

Y1 - 2019/9/1

N2 - We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra involving the three lowest torsional states of acetone ((CH3)2CO). New microwave measurements have been carried out between 34 and 940 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). The FIR spectrum of acetone has been recorded on the AILES beamline of the SOLEIL synchrotron facility. The new data involving torsion–rotation transitions with J up to 90 and Ka up to 52 were combined with previously published measurements and analyzed using a model developed recently to study the high resolution spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The final fit included 117 parameters to give an overall weighted root-mean-square deviation of 0.85 for the dataset consisting of 29,584 microwave and 1116 FIR line frequencies belonging, respectively, to the three lowest torsional states (ν12,ν17) = (0,0), (1,0), (0,1) and to the observed fundamental band associated with the methyl-top torsion mode (ν12,ν17) = (0,1) ← (0,0). The high values of rotational quantum numbers involved in this study provide an opportunity to test the performance of the PAM_C2v_2tops program approach for the case of highly excited rotational states.

AB - We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra involving the three lowest torsional states of acetone ((CH3)2CO). New microwave measurements have been carried out between 34 and 940 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). The FIR spectrum of acetone has been recorded on the AILES beamline of the SOLEIL synchrotron facility. The new data involving torsion–rotation transitions with J up to 90 and Ka up to 52 were combined with previously published measurements and analyzed using a model developed recently to study the high resolution spectra of molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The final fit included 117 parameters to give an overall weighted root-mean-square deviation of 0.85 for the dataset consisting of 29,584 microwave and 1116 FIR line frequencies belonging, respectively, to the three lowest torsional states (ν12,ν17) = (0,0), (1,0), (0,1) and to the observed fundamental band associated with the methyl-top torsion mode (ν12,ν17) = (0,1) ← (0,0). The high values of rotational quantum numbers involved in this study provide an opportunity to test the performance of the PAM_C2v_2tops program approach for the case of highly excited rotational states.

KW - Acetone

KW - Methyl top internal rotation

KW - Microwave spectrum

KW - Torsional fundamental band

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JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

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