Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region

Malathy Devi, V.; Gamache, Robert R.; Vispoel, Bastien; Renaud, Candice L.; Chris Benner, D.; Smith, Mary Ann H.; Blake, Thomas A.; Sams, Robert L.

doi:10.1016/J.JMS.2017.11.011

Title: Line shape parameters of air-broadened water vapor transitions in the ν ₁ and ν ₃ spectral region

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Abstract

A Bruker IFS-120HR Fourier transform spectrometer located at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington was used to record a series of spectra of pure H₂O and air-broadened H₂O in the regions of the ν₁ and ν₃ bands (3450–4000 cm^-1) at different pressures, temperatures and volume mixing ratios of H₂O in air. Eighteen high-resolution, high signal-to-noise (S/N) ratio absorption spectra were recorded at T = 268, 296 and 353 K using two temperature-controlled absorption cells with path lengths of 9.906(1) and 19.95(1) cm. Furthermore, the resolution of the spectra recorded with the 9.906 cm and 19.95 cm absorption cells was 0.006 and 0.008 cm^-1, respectively. A multispectrum nonlinear least squares fitting technique was employed to fit all the eighteen spectra simultaneously to retrieve 313 accurate line positions, 315 intensities, 229 Lorentz air-broadened half-width and 213 air-shift coefficients and their temperature dependences (136 for air-broadened width and 128 for air-shift coefficients, respectively). Room temperature self-broadened half-width coefficients for 209 transitions and self-shift coefficients for 106 transitions were also measured. Line mixing coefficients were experimentally determined for isolated sets of 10 transition pairs for H₂O-air and 8 transition pairs for H₂O-H₂O using the off-diagonal relaxation matrix element formalism, and 85more »« less

Authors:

Malathy Devi, V. ^[1]; Gamache, Robert R. ^[2]; Vispoel, Bastien ^[2]; Renaud, Candice L. ^[2]; Chris Benner, D. ^[1]; Smith, Mary Ann H. ^[3]; Blake, Thomas A. ^[4]; Sams, Robert L. ^[4]

College of William and Mary, Williamsburg, VA (United States). Dept. of Physics
Univ. of Massachusetts, Amherst, MA (United States). Dept. of Environmental Earth and Atmospheric Sciences
NASA Langley Research Center, Hampton, VA (United States). Science Directorate
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: Sun Nov 26 00:00:00 EST 2017

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

OSTI Identifier:: 1413467

Alternate Identifier(s):: OSTI ID: 1582883

Report Number(s):: PNNL-SA-128866
Journal ID: ISSN 0022-2852; PII: S0022285217303879; TRN: US1800434

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Molecular Spectroscopy

Additional Journal Information:: Journal Volume: 348; Journal ID: ISSN 0022-2852

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; H2O; spectral line shapes; air-broadening; temperature dependence of line shapes; relaxation matrix element coefficients; speed dependence

Citation Formats


                    Malathy Devi, V., Gamache, Robert R., Vispoel, Bastien, Renaud, Candice L., Chris Benner, D., Smith, Mary Ann H., Blake, Thomas A., and Sams, Robert L. Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region.  United States: N. p., 2017. 
Web.  doi:10.1016/J.JMS.2017.11.011.

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                    Malathy Devi, V., Gamache, Robert R., Vispoel, Bastien, Renaud, Candice L., Chris Benner, D., Smith, Mary Ann H., Blake, Thomas A., & Sams, Robert L. Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region.  United States.  https://doi.org/10.1016/J.JMS.2017.11.011

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                    Malathy Devi, V., Gamache, Robert R., Vispoel, Bastien, Renaud, Candice L., Chris Benner, D., Smith, Mary Ann H., Blake, Thomas A., and Sams, Robert L. Sun .  
"Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region".  United States.  https://doi.org/10.1016/J.JMS.2017.11.011.  https://www.osti.gov/servlets/purl/1413467.

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@article{osti_1413467,

  title        = {Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region},

  author       = {Malathy Devi, V. and Gamache, Robert R. and Vispoel, Bastien and Renaud, Candice L. and Chris Benner, D. and Smith, Mary Ann H. and Blake, Thomas A. and Sams, Robert L.},

  abstractNote = {A Bruker IFS-120HR Fourier transform spectrometer located at the Pacific Northwest National Laboratory (PNNL) in Richland, Washington was used to record a series of spectra of pure H2O and air-broadened H2O in the regions of the ν1 and ν3 bands (3450–4000 cm-1) at different pressures, temperatures and volume mixing ratios of H2O in air. Eighteen high-resolution, high signal-to-noise (S/N) ratio absorption spectra were recorded at T = 268, 296 and 353 K using two temperature-controlled absorption cells with path lengths of 9.906(1) and 19.95(1) cm. Furthermore, the resolution of the spectra recorded with the 9.906 cm and 19.95 cm absorption cells was 0.006 and 0.008 cm-1, respectively. A multispectrum nonlinear least squares fitting technique was employed to fit all the eighteen spectra simultaneously to retrieve 313 accurate line positions, 315 intensities, 229 Lorentz air-broadened half-width and 213 air-shift coefficients and their temperature dependences (136 for air-broadened width and 128 for air-shift coefficients, respectively). Room temperature self-broadened half-width coefficients for 209 transitions and self-shift coefficients for 106 transitions were also measured. Line mixing coefficients were experimentally determined for isolated sets of 10 transition pairs for H2O-air and 8 transition pairs for H2O-H2O using the off-diagonal relaxation matrix element formalism, and 85 quadratic speed dependence parameters were measured. Modified Complex Robert-Bonamy (MCRB) calculations of self-, and air-broadened (from N2- and O2-broadening) half-width and air-shift coefficients, and temperature dependence exponents of air-broadened half-width coefficients are made. Finally, the measurements and calculations are compared with each other and with similar parameters reported in the literature.},

  doi          = {10.1016/J.JMS.2017.11.011},

  journal      = {Journal of Molecular Spectroscopy},

  number       = ,

  volume       = 348,

  place        = {United States},

  year         = {Sun Nov 26 00:00:00 EST 2017},

  month        = {Sun Nov 26 00:00:00 EST 2017}

}

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Title: Line shape parameters of air-broadened water vapor transitions in the ν 1 and ν 3 spectral region

Abstract

Citation Formats

Title: Line shape parameters of air-broadened water vapor transitions in the ν ₁ and ν ₃ spectral region