Measurements of H<sub>2</sub>O-O<sub>2</sub> line shape parameters and the determination of the intermolecular potential for modified complex Robert-Bonamy calculations
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A series of spectra, one pure H<sub>2</sub>O and four H<sub>2</sub>O-O<sub>2</sub> mixtures, were measured for the ν<sub>2</sub> band in the 1200–1950 cm<sup>−1</sup> 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. O<sub>2</sub>-broadened half-width and O<sub>2</sub>-induced frequency shift coefficients were determined for more than 350 transitions of H<sub>2</sub><sup>16</sup>O. These data were then checked using the smooth variation and paring rules [Brown <i>et al</i>. J Mol Spectrosc. 2007;246:1-21, Ma <i>et al</i>. 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 H<sub>2</sub>O-O<sub>2</sub> 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.
