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Fourier transform spectroscopy of the OD-bending band of CH3OD1.

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Title: Fourier transform spectroscopy of the OD-bending band of CH3OD1.
Authors: Lees, R.M., Xu, Li-Hong1, Billinghurst, B.E.2
Source: Canadian Journal of Physics. Nov2013, Vol. 91 Issue 11, p949-956. 8p.
Subjects: Fourier transform infrared spectroscopy, Isotopologues, Methanol, Wavenumber, Ground state (Quantum mechanics), Energy bands
Abstract (English): The infrared Fourier transform spectrum of the OD-bending fundamental band of the CH3OD isotopologue of methanol has been investigated and analyzed in the 745-945 cm−1 region. The OD-bend is of hybrid a-b type, with predominantly parallel a-type character plus a small admixture of perpendicular b-type structure. The K-structure in the central Q-branch region is unusually well resolved and shows substantial shading to higher wavenumber. Sub-bands have been assigned for the vt = 0 ground torsional state from K = 0 to 13 for both A and E torsional species, as well as a number of sub-bands in the vt = 1, 2 excited torsional states. Upper-state term values have been determined from the observations and fitted to J( J + 1) power-series expansions to explore the torsion- K-rotation energy structure of the excited OD-bending state. A simple Fourier model for the energy structure gives a wavenumber of 863.246 cm−1 for the vt = 0 origin of the OD-bending band. The K = 0 torsional (E − A) splitting of 2.456 cm−1 found for the vt = 0 OD bend is 5.6% smaller than that of the ground state, and would correspond to a 9.9 cm−1 increase in the torsional barrier height, V3, to a value of approximately 376.2 cm−1 if other parameters do not change. [ABSTRACT FROM AUTHOR]
Abstract (French): Nous avons étudié et analysé le spectre à transformée de Fourier de la flexion OD de la bande du fondamental de léisotopologue CH3OD du méthanol, dans la région de 745 à 945 cm−1. La flexion OD est du type hybride a-b où le type a parallèle prédomine, avec un peu de mélange de type b perpendiculaire. La structure K dans la branche centrale Q est inhabituellement bien résolue et est significativement dégradée vers les nombres déonde plus grands. Des sous-bandes ont été assignées à l'état fondamental de torsion vt = 0 pour des valeurs de K = 0 à 13 pour les types de torsion A et E , ainsi qu'un certain nombre de sous-bandes dans les états de torsion excités vt = 1, 2. Nous avons déterminé la valeur des termes des états supérieurs à partir des observations et d'un ajustement numérique à une série de puissance en J( J + 1), de façon à explorer la structure en énergie de la torsion-rotation K de l'état excité de flexion OD. Un modèle de Fourier simple pour la structure en énergie donne le nombre d'onde 863.246 cm−1 pour l'origine de vt = 0 de la bande de flexion OD. La séparation (E − A) de torsion K = 0 de 2.456 cm−1 trouvée pour la flexion OD vt = 0 est 5.6% plus faible celle du fondamental et correspondrait à une augmentation de 9.9 cm−1 de la hauteur V3 de la barrière de torsion à une valeur de 376.2 cm−1, si les autres paramètres ne changent pas. [Traduit par la Rédaction] [ABSTRACT FROM AUTHOR]
Copyright of Canadian Journal of Physics is the property of Canadian Science Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="JN" term="%22Canadian+Journal+of+Physics%22">Canadian Journal of Physics</searchLink>. Nov2013, Vol. 91 Issue 11, p949-956. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Fourier+transform+infrared+spectroscopy%22">Fourier transform infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Isotopologues%22">Isotopologues</searchLink><br /><searchLink fieldCode="DE" term="%22Methanol%22">Methanol</searchLink><br /><searchLink fieldCode="DE" term="%22Wavenumber%22">Wavenumber</searchLink><br /><searchLink fieldCode="DE" term="%22Ground+state+%28Quantum+mechanics%29%22">Ground state (Quantum mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+bands%22">Energy bands</searchLink>
– Name: Abstract
  Label: Abstract (English)
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  Data: The infrared Fourier transform spectrum of the OD-bending fundamental band of the CH3OD isotopologue of methanol has been investigated and analyzed in the 745-945 cm−1 region. The OD-bend is of hybrid a-b type, with predominantly parallel a-type character plus a small admixture of perpendicular b-type structure. The K-structure in the central Q-branch region is unusually well resolved and shows substantial shading to higher wavenumber. Sub-bands have been assigned for the vt = 0 ground torsional state from K = 0 to 13 for both A and E torsional species, as well as a number of sub-bands in the vt = 1, 2 excited torsional states. Upper-state term values have been determined from the observations and fitted to J( J + 1) power-series expansions to explore the torsion- K-rotation energy structure of the excited OD-bending state. A simple Fourier model for the energy structure gives a wavenumber of 863.246 cm−1 for the vt = 0 origin of the OD-bending band. The K = 0 torsional (E − A) splitting of 2.456 cm−1 found for the vt = 0 OD bend is 5.6% smaller than that of the ground state, and would correspond to a 9.9 cm−1 increase in the torsional barrier height, V3, to a value of approximately 376.2 cm−1 if other parameters do not change. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label: Abstract (French)
  Group: Ab
  Data: Nous avons étudié et analysé le spectre à transformée de Fourier de la flexion OD de la bande du fondamental de léisotopologue CH3OD du méthanol, dans la région de 745 à 945 cm−1. La flexion OD est du type hybride a-b où le type a parallèle prédomine, avec un peu de mélange de type b perpendiculaire. La structure K dans la branche centrale Q est inhabituellement bien résolue et est significativement dégradée vers les nombres déonde plus grands. Des sous-bandes ont été assignées à l'état fondamental de torsion vt = 0 pour des valeurs de K = 0 à 13 pour les types de torsion A et E , ainsi qu'un certain nombre de sous-bandes dans les états de torsion excités vt = 1, 2. Nous avons déterminé la valeur des termes des états supérieurs à partir des observations et d'un ajustement numérique à une série de puissance en J( J + 1), de façon à explorer la structure en énergie de la torsion-rotation K de l'état excité de flexion OD. Un modèle de Fourier simple pour la structure en énergie donne le nombre d'onde 863.246 cm−1 pour l'origine de vt = 0 de la bande de flexion OD. La séparation (E − A) de torsion K = 0 de 2.456 cm−1 trouvée pour la flexion OD vt = 0 est 5.6% plus faible celle du fondamental et correspondrait à une augmentation de 9.9 cm−1 de la hauteur V3 de la barrière de torsion à une valeur de 376.2 cm−1, si les autres paramètres ne changent pas. [Traduit par la Rédaction] [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Canadian Journal of Physics is the property of Canadian Science Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1139/cjp-2012-0521
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 949
    Subjects:
      – SubjectFull: Fourier transform infrared spectroscopy
        Type: general
      – SubjectFull: Isotopologues
        Type: general
      – SubjectFull: Methanol
        Type: general
      – SubjectFull: Wavenumber
        Type: general
      – SubjectFull: Ground state (Quantum mechanics)
        Type: general
      – SubjectFull: Energy bands
        Type: general
    Titles:
      – TitleFull: Fourier transform spectroscopy of the OD-bending band of CH3OD1.
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              Text: Nov2013
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