Guidelines for the Calculation of Bound Molecular Spectra

Abstract

Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key parameters such as line position, intensity, and shape. Moreover, it is necessary to rely on accurate spectral data to guaranty the accuracy of the simulated spectra. A discussion on the most accurate models available for such calculations is presented for diatomic and linear polyatomic discrete radiation, and possible reductions on the number of calculated lines are discussed in order to reduce memory and computational overheads. Examples of different approaches for the simulation of experimentally determined low-pressure molecular spectra are presented. The accuracy of different simulation approaches is discussed and it is verified that a careful choice of applied computational models and spectroscopic datasets yields precise approximations of the measured spectra.