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

Published

April 8, 2014

Author(s)

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

Abstract

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.

Citation

Physical Review A

Pub Type

Journals

Download Paper

https://doi.org/10.1103/PhysRevA.89.042504

Keywords

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

Citation

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], https://doi.org/10.1103/PhysRevA.89.042504 (Accessed January 24, 2025)