Modeling Radiative Efficiency across Fluorinated Molecules: Bridging Chemistry and Climate Policy for Global Warming Potential Estimations
Luís P. Viegas, Matilde A. Susano
TL;DR
This paper introduces a new method to accurately calculate the climate impact of fluorinated molecules, improving global warming potential estimates for better policy decisions.
Contribution
A novel methodology for calculating radiative efficiency with minimized error, adaptable to various electronic structure methods.
Findings
The method incorporates full conformer populations and three scaling parameters to better approximate experimental infrared spectra.
Theoretical global warming potential values are calculated with well-defined error bars, outperforming existing methods.
The framework supports policy decisions on reducing high-GWP hydrofluorocarbons and finding sustainable alternatives.
Abstract
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…
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Taxonomy
TopicsAtmospheric Ozone and Climate · Atmospheric chemistry and aerosols · Radiative Heat Transfer Studies