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Isolated line shapes of molecular oxygen: ab initio calculations versus measurements



Vincent T. Sironneau, Joseph T. Hodges, Jean M. Hartmann, Julien Lamouroux


We present comparisons between measured isolated line shapes of molecular oxygen in air and those calculated, free of any adjusted parameter, using requantized Classical Molecular Dynamics Simulations (rCMDS). This work extends a previous study made for a single oxygen line [Phys. Rev. A 87, 302510 (2013)] and confirms the quality of this theoretical approach over broad ranges of pressure and rotational quantum number. Indeed, not only the collisional broadening coefficients but also the (small) deviations of observed line shapes with respect to the Voigt profile are accurately predicted. These results illustrate the viability of using the rCMDS method as a benchmark for the development and testing of simpler parameterized line profiles that are suitable for the analysis of underlying physical mechanisms and for atmospheric remote sensing applications.
Physical Review A


line shapes, oxygen, molecular dynamics simulations, cavity ring-down spectroscopy


Sironneau, V. , Hodges, J. , Hartmann, J. and Lamouroux, J. (2014), Isolated line shapes of molecular oxygen: ab initio calculations versus measurements, Physical Review A, [online], (Accessed April 20, 2024)
Created April 8, 2014, Updated November 10, 2018