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Abstract
A series of spectra, one pure H2O and four H2O-O2 mixtures, were measured for the ν2 band in the 1200–1950 cm−1 region at room temperature using a single-pass copper cell housed in the Bruker 125HR high-resolution Fourier transform spectrometer (FTS) at Jet Propulsion Laboratory (JPL). All the five spectra were fit simultaneously using a multispectrum non-linear least-squares fitting software, Labfit programme suite, which adopts a speed-dependent Voigt line shape profile using full line mixing taken into account through a relaxation matrix operation. O2-broadened half-width and O2-induced frequency shift coefficients were determined for more than 350 transitions of H216O. These data were then checked using the smooth variation and paring rules [Brown et al. J Mol Spectrosc. 2007;246:1-21, Ma et al. Mol Phys. 2011;109:1925-41] and 186 transitions that obey the rules with less than 3% difference were chosen. Using these selected data, Modified Complex Robert-Bonamy calculations were made to determine the intermolecular potential for the H2O-O2 collision system. Some 93 potential were investigated resulting in a final potential (potential 74) that agrees with the selected half-width measurements having an average percent difference of 0.052 and a standard deviation of 5.108% between measurement and calculations.
Original language | English |
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Article number | e2281592 |
Journal | Molecular physics |
Volume | 122 |
Issue number | 7-8 |
DOIs | |
Publication status | Published - 2023 |
Keywords
- earth’s atmospheres
- High resolution infrared spectroscopy
- line shape parameters for HO-O
- modified complex
- Robert-Bonamy calculations
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Dive into the research topics of 'Measurements of H2O-O2 line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations'. Together they form a unique fingerprint.Projects
- 1 Finished
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Experimental and theoretical study of line shape parameters and their temperature dependence for infrared absorption lines of molecules with atmospheric interest
Vispoel, B. (PI) & Lepere, M. (Supervisor)
1/10/21 → 30/09/24
Project: Research
Equipment
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Optics, Lasers and spectroscopy
Lepere, M. (Manager)
Technological Platform Optics, Lasers and spectroscopyFacility/equipment: Technological Platform