Analysis of the first triad of interacting states (0 2 0), (1 0 0), and (0 0 1) of D2 16O from hot emission spectra

S. N. Mikhailenko, G. Ch Mellau, E. N. Starikova, S. A. Tashkun, Vl G. Tyuterev

Research output: Contribution to journalArticle

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Abstract

The far-infrared and middle-infrared emission spectra of deuterated water vapour were measured at temperatures 1370, 1520, and 1940 K in the ranges 320-860 and 1750-3400 cm-1. The measurements were performed in an alumina cell with an effective length of hot gas of about 50 cm. More than 3550 new measured lines for the D2 16O molecule corresponding to transitions from highly excited rotational levels of the (0 2 0), (1 0 0), and (0 0 1) vibrational states are reported. These new lines correspond to rotational states with higher values of the rotational quantum numbers compared to previously published determinations: Jmax = 29 and K a(max) = 22 for the (0 2 0) state, Jmax = 29 and Ka(max) = 25 for the (1 0 0) state, and J max = 30 and Ka(max) = 23 for the (0 0 1) state. The extended set of 1987 experimental rotational energy levels for the (0 2 0), (1 0 0), and (0 0 1) vibration states including all previously available data has been determined. For the data reduction we used the generating function model. The root mean square (RMS) deviation between observed and calculated values is 0.004 cm-1 for 1952 rovibrational levels of all three vibration states. A comparison of the observed energy levels with the best available values from the literature and with the global predictions from molecular electronic potential energy surfaces of water isotopic species [H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618] is discussed. The latter confirms a good consistency of mass-dependent DBOC corrections in the PS potential function with new experimental rovibrational data.

Original languageEnglish
Pages (from-to)32-59
Number of pages28
JournalJournal of Molecular Spectroscopy
Volume233
Issue number1
DOIs
Publication statusPublished - Sep 2005
Externally publishedYes

Fingerprint

Electron energy levels
emission spectra
energy levels
Infrared radiation
Molecular electronics
vibration
Potential energy surfaces
Aluminum Oxide
molecular electronics
Steam
data reduction
rotational states
high temperature gases
vibrational states
quantum numbers
water vapor
Data reduction
infrared spectra
aluminum oxides
Gases

Keywords

  • D O
  • Emission spectra
  • First triad
  • Hot water
  • IR spectroscopy
  • Rovibrational levels

ASJC Scopus subject areas

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

Cite this

Analysis of the first triad of interacting states (0 2 0), (1 0 0), and (0 0 1) of D2 16O from hot emission spectra. / Mikhailenko, S. N.; Mellau, G. Ch; Starikova, E. N.; Tashkun, S. A.; Tyuterev, Vl G.

In: Journal of Molecular Spectroscopy, Vol. 233, No. 1, 09.2005, p. 32-59.

Research output: Contribution to journalArticle

Mikhailenko, S. N. ; Mellau, G. Ch ; Starikova, E. N. ; Tashkun, S. A. ; Tyuterev, Vl G. / Analysis of the first triad of interacting states (0 2 0), (1 0 0), and (0 0 1) of D2 16O from hot emission spectra. In: Journal of Molecular Spectroscopy. 2005 ; Vol. 233, No. 1. pp. 32-59.
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abstract = "The far-infrared and middle-infrared emission spectra of deuterated water vapour were measured at temperatures 1370, 1520, and 1940 K in the ranges 320-860 and 1750-3400 cm-1. The measurements were performed in an alumina cell with an effective length of hot gas of about 50 cm. More than 3550 new measured lines for the D2 16O molecule corresponding to transitions from highly excited rotational levels of the (0 2 0), (1 0 0), and (0 0 1) vibrational states are reported. These new lines correspond to rotational states with higher values of the rotational quantum numbers compared to previously published determinations: Jmax = 29 and K a(max) = 22 for the (0 2 0) state, Jmax = 29 and Ka(max) = 25 for the (1 0 0) state, and J max = 30 and Ka(max) = 23 for the (0 0 1) state. The extended set of 1987 experimental rotational energy levels for the (0 2 0), (1 0 0), and (0 0 1) vibration states including all previously available data has been determined. For the data reduction we used the generating function model. The root mean square (RMS) deviation between observed and calculated values is 0.004 cm-1 for 1952 rovibrational levels of all three vibration states. A comparison of the observed energy levels with the best available values from the literature and with the global predictions from molecular electronic potential energy surfaces of water isotopic species [H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618] is discussed. The latter confirms a good consistency of mass-dependent DBOC corrections in the PS potential function with new experimental rovibrational data.",
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T1 - Analysis of the first triad of interacting states (0 2 0), (1 0 0), and (0 0 1) of D2 16O from hot emission spectra

AU - Mikhailenko, S. N.

AU - Mellau, G. Ch

AU - Starikova, E. N.

AU - Tashkun, S. A.

AU - Tyuterev, Vl G.

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N2 - The far-infrared and middle-infrared emission spectra of deuterated water vapour were measured at temperatures 1370, 1520, and 1940 K in the ranges 320-860 and 1750-3400 cm-1. The measurements were performed in an alumina cell with an effective length of hot gas of about 50 cm. More than 3550 new measured lines for the D2 16O molecule corresponding to transitions from highly excited rotational levels of the (0 2 0), (1 0 0), and (0 0 1) vibrational states are reported. These new lines correspond to rotational states with higher values of the rotational quantum numbers compared to previously published determinations: Jmax = 29 and K a(max) = 22 for the (0 2 0) state, Jmax = 29 and Ka(max) = 25 for the (1 0 0) state, and J max = 30 and Ka(max) = 23 for the (0 0 1) state. The extended set of 1987 experimental rotational energy levels for the (0 2 0), (1 0 0), and (0 0 1) vibration states including all previously available data has been determined. For the data reduction we used the generating function model. The root mean square (RMS) deviation between observed and calculated values is 0.004 cm-1 for 1952 rovibrational levels of all three vibration states. A comparison of the observed energy levels with the best available values from the literature and with the global predictions from molecular electronic potential energy surfaces of water isotopic species [H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618] is discussed. The latter confirms a good consistency of mass-dependent DBOC corrections in the PS potential function with new experimental rovibrational data.

AB - The far-infrared and middle-infrared emission spectra of deuterated water vapour were measured at temperatures 1370, 1520, and 1940 K in the ranges 320-860 and 1750-3400 cm-1. The measurements were performed in an alumina cell with an effective length of hot gas of about 50 cm. More than 3550 new measured lines for the D2 16O molecule corresponding to transitions from highly excited rotational levels of the (0 2 0), (1 0 0), and (0 0 1) vibrational states are reported. These new lines correspond to rotational states with higher values of the rotational quantum numbers compared to previously published determinations: Jmax = 29 and K a(max) = 22 for the (0 2 0) state, Jmax = 29 and Ka(max) = 25 for the (1 0 0) state, and J max = 30 and Ka(max) = 23 for the (0 0 1) state. The extended set of 1987 experimental rotational energy levels for the (0 2 0), (1 0 0), and (0 0 1) vibration states including all previously available data has been determined. For the data reduction we used the generating function model. The root mean square (RMS) deviation between observed and calculated values is 0.004 cm-1 for 1952 rovibrational levels of all three vibration states. A comparison of the observed energy levels with the best available values from the literature and with the global predictions from molecular electronic potential energy surfaces of water isotopic species [H. Partridge, D.W. Schwenke, J. Chem. Phys. 106 (1997) 4618] is discussed. The latter confirms a good consistency of mass-dependent DBOC corrections in the PS potential function with new experimental rovibrational data.

KW - D O

KW - Emission spectra

KW - First triad

KW - Hot water

KW - IR spectroscopy

KW - Rovibrational levels

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