Radiative efficiencies (REs) and global warming potentials (GWPs) are metrics used to assess the impact of greenhouse gases, and they guide private and public decision-making processes. They depend on the accuracy of infrared (IR) absorption cross-sections and atmospheric lifetimes, whose experimental determination can be particularly challenging. In such a situation, quantum-chemical (QC) calculations can be exploited to predict the IR spectra of the targeted compound and simulate its atmospheric reactivity to determine the rates for the main removal chemical processes.This research topic builds on previous outcomes achieved by the STARK research group in this field and aims at developing them further. In particular: the QC workflow for the determination of REs will be (a) refined by including the simulation of the actual band-shapes and (b) integrated with chemical kinetic protocols for estimating rate constants and, from these, atmospheric lifetimes. The in silico tool thus obtained will be adopted to evaluate REs and GWPs of a range of halogenated compounds for which no experimental values are available. The computational work will be integrated with laboratory experiments for measuring the IR absorption cross-sections of selected halocarbons, with particular focus on the frequency region below 500 cm-1 that remains largely uncharacterized.The outcome of the project will provide more complete and accurate climate metrics offering new data for climate policy assessments.

Basic knowledge in chemistry, thermodynamics and spectroscopy.

The research is carried out in the STARK group (https://www.sns.it/it/stark-spectroscopy-thermochemistry-and-reaction-kinetics) at Scuola Normale Superiore. STARK scientific activity aims at the development and application of computational methodologies for characterizing the spectroscopic properties, the chemical reactivity and kinetics of molecular systems. The group manages the high-performance computing facilities of the Village Cluster, equipped with 100+ servers, 3000+ CPUs and 300 TB of storage.

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