Modeling Radiative Efficiency across Fluorinated Molecules: Bridging Chemistry and Climate Policy for Global Warming Potential Estimations.

Accurate assessment of the climate impact of fluorinated compounds is crucial for guiding regulatory decisions and mitigating global warming. We present a novel methodology for calculating the radiative efficiency of diverse fluorinated molecules with minimized error, adaptable to any electronic structure method and basis set. By incorporating full conformer populations and three scaling parameters, we approximate the experimental infrared spectra more effectively, enhancing the reliability of our predictions. The optimization of vibrational frequencies and intensities for a diverse data set of 38 fluorinated compounds enables us to refine radiative efficiency calculations and seamlessly integrate them into our lifetime calculating protocol. We obtain theoretical global warming potential (GWP) values with well-defined error bars, offering a significant improvement over existing computational methods. This enhanced framework provides a powerful tool for assessing the climate effects of fluorinated compounds, aligning with the objectives of the Kigali Amendment to the Montreal Protocol. By delivering robust and reliable GWP estimates, our methodology informs policy decisions on the phasedown of high-GWP hydrofluorocarbons and the search for sustainable alternatives. Our findings contribute to advancing theoretical approaches for quantifying radiative forcing, supporting global efforts to mitigate anthropogenic climate change.