Full quantum scattering calculations of the line-shape parameters for the P and R branches of HF perturbed by Ar

Abstract

This work studied the rovibrational absorption spectral line-shape parameters of the P(1)–P(10) and R(0)–R(9) lines for Hydrogen fluoride perturbed by argon in the 0–0, 1–0, and 2–0 vibrational bands at 20–1000 K. A dataset of beyond-Voigt line-shape parameters (pressure broadening and shifting parameters, their speed dependencies, and the complex Dicke parameters) has been theoretically determined for the first time from generalized spectroscopic cross-section calculated by the full quantum scattering calculations. Then these parameters were employed to predict the line shape and asymmetry based on the partially-correlated speed-dependent hard-collision and the partially-correlated quadratic-speed-dependent hard-collision profiles. The effect of each parameter on the line shape and line asymmetry was further studied, which revealed that the beyond-Voigt effects were indispensable to accurately describe the line shape contour. Our results are in good agreement with the available experimental observations and provide a comprehensive set of theoretical references for further experimental measurements.