Semiclassical line broadening calculations, using an ab initio potential energy surface, in Q‐branch and S‐branch of N2 perturbed by H2

Abstract

In order to improve the accuracy of Raman combustion diagnostics, the broadening coefficients of N2 perturbed by H2 for Q‐branch and S‐branch have been calculated by the semiclassical Robert–Bonamy model using an ab initio potential energy surface. The calculations have been performed for a large range of temperatures (from 77 to 800 K) and J rotational quantum numbers (from 0 to 60). This paper shows that our results and their temperature dependence are in good agreement with earlier published experimental and theoretical data. Moreover, our results improve the semiclassical calculations made earlier with an adapted analytical potential. The results, obtained at high temperatures and for a large range of rotational quantum numbers, are presented in order to be implemented for optical diagnostics in combustion media. Copyright © 2012 John Wiley & Sons, Ltd.