Extended analysis of the high resolution FTIR spectrum of 32S16O2 in the region of the ν2 band

Line positions, strengths, and pressure broadening widths

O. N. Ulenikov, E. S. Bekhtereva, O. V. Gromova, M. Quack, G. Ch Mellau, C. Sydow, S. Bauerecker

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The high resolution infrared spectra of sulfur dioxide (32S16O2) were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) in combination with a Ge:Cu detector and analyzed in the ν2 fundamental band region (400–650 cm−1, ν0˜=517.8725691(77) cm−1). More than 4200 transitions were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax.=96 and Ka max.=25). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian. The 148 highly accurate MW transitions known from the literature have been also taken into account in the fit, resulting in a set of 33 parameters which reproduces the initial 1295 infrared ro–vibrational energy values from more than 4200 experimental line positions with a root mean square deviation drms=1.5×10−4 cm−1. An analysis of 992 experimental ro–vibrational line intensities of the ν2 band was made, and a set of four effective dipole moment parameters was obtained which reproduces the initial experimental line intensities with a relative drms=5.7%. The half-widths of 146 ro-vibrational lines (Jmax.=53 and Ka max.=20) were analyzed from the multi-spectrum fit, and self-pressure broadening coefficients were determined.

Original languageEnglish
Pages (from-to)141-155
Number of pages15
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume210
DOIs
Publication statusPublished - 1 May 2018

Fingerprint

pressure broadening
Infrared radiation
Hamiltonians
Sulfur Dioxide
Infrared spectrometers
high resolution
Dipole moment
Fourier transforms
sulfur dioxides
infrared spectrometers
Detectors
quantum numbers
dipole moments
infrared spectra
prototypes
deviation
detectors
coefficients
energy

Keywords

  • SO sulfur dioxide
  • Spectroscopic parameters
  • v band: line positions, strengths, half-widths

ASJC Scopus subject areas

  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy

Cite this

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title = "Extended analysis of the high resolution FTIR spectrum of 32S16O2 in the region of the ν2 band: Line positions, strengths, and pressure broadening widths",
abstract = "The high resolution infrared spectra of sulfur dioxide (32S16O2) were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Z{\"u}rich prototype ZP2001) in combination with a Ge:Cu detector and analyzed in the ν2 fundamental band region (400–650 cm−1, ν0˜=517.8725691(77) cm−1). More than 4200 transitions were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax.=96 and Ka max.=25). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian. The 148 highly accurate MW transitions known from the literature have been also taken into account in the fit, resulting in a set of 33 parameters which reproduces the initial 1295 infrared ro–vibrational energy values from more than 4200 experimental line positions with a root mean square deviation drms=1.5×10−4 cm−1. An analysis of 992 experimental ro–vibrational line intensities of the ν2 band was made, and a set of four effective dipole moment parameters was obtained which reproduces the initial experimental line intensities with a relative drms=5.7{\%}. The half-widths of 146 ro-vibrational lines (Jmax.=53 and Ka max.=20) were analyzed from the multi-spectrum fit, and self-pressure broadening coefficients were determined.",
keywords = "SO sulfur dioxide, Spectroscopic parameters, v band: line positions, strengths, half-widths",
author = "Ulenikov, {O. N.} and Bekhtereva, {E. S.} and Gromova, {O. V.} and M. Quack and Mellau, {G. Ch} and C. Sydow and S. Bauerecker",
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TY - JOUR

T1 - Extended analysis of the high resolution FTIR spectrum of 32S16O2 in the region of the ν2 band

T2 - Line positions, strengths, and pressure broadening widths

AU - Ulenikov, O. N.

AU - Bekhtereva, E. S.

AU - Gromova, O. V.

AU - Quack, M.

AU - Mellau, G. Ch

AU - Sydow, C.

AU - Bauerecker, S.

PY - 2018/5/1

Y1 - 2018/5/1

N2 - The high resolution infrared spectra of sulfur dioxide (32S16O2) were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) in combination with a Ge:Cu detector and analyzed in the ν2 fundamental band region (400–650 cm−1, ν0˜=517.8725691(77) cm−1). More than 4200 transitions were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax.=96 and Ka max.=25). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian. The 148 highly accurate MW transitions known from the literature have been also taken into account in the fit, resulting in a set of 33 parameters which reproduces the initial 1295 infrared ro–vibrational energy values from more than 4200 experimental line positions with a root mean square deviation drms=1.5×10−4 cm−1. An analysis of 992 experimental ro–vibrational line intensities of the ν2 band was made, and a set of four effective dipole moment parameters was obtained which reproduces the initial experimental line intensities with a relative drms=5.7%. The half-widths of 146 ro-vibrational lines (Jmax.=53 and Ka max.=20) were analyzed from the multi-spectrum fit, and self-pressure broadening coefficients were determined.

AB - The high resolution infrared spectra of sulfur dioxide (32S16O2) were recorded with a Bruker IFS 125HR Fourier transform infrared spectrometer (Zürich prototype ZP2001) in combination with a Ge:Cu detector and analyzed in the ν2 fundamental band region (400–650 cm−1, ν0˜=517.8725691(77) cm−1). More than 4200 transitions were assigned in the experimental spectra to the ν2 band (the maximum values of the quantum numbers are Jmax.=96 and Ka max.=25). The subsequent weighted fit of experimentally assigned transitions was made with the Watson Hamiltonian. The 148 highly accurate MW transitions known from the literature have been also taken into account in the fit, resulting in a set of 33 parameters which reproduces the initial 1295 infrared ro–vibrational energy values from more than 4200 experimental line positions with a root mean square deviation drms=1.5×10−4 cm−1. An analysis of 992 experimental ro–vibrational line intensities of the ν2 band was made, and a set of four effective dipole moment parameters was obtained which reproduces the initial experimental line intensities with a relative drms=5.7%. The half-widths of 146 ro-vibrational lines (Jmax.=53 and Ka max.=20) were analyzed from the multi-spectrum fit, and self-pressure broadening coefficients were determined.

KW - SO sulfur dioxide

KW - Spectroscopic parameters

KW - v band: line positions, strengths, half-widths

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