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Application of Density Functional Theory to Perfluoroalkane cross-sections


Perfluoroalkanes are potent greenhouse gases with long-term global warming impacts, which can be quantified using infrared absorption cross-section measurements. While measuring the cross-sections for the heavy perfluoroalkanes, we found that our perfluoro-n-pentane cross-sections differed significantly from those available on the high-resolution transmission molecular absorption (HITRAN) database. We investigated this discrepancy using theoretical cross-sections from density functional theory (DFT).

This talk will cover the basics of DFT, running a calculation using the ORCA software package, and calibration of the theoretical cross-section to best match experimental results. We will discuss the DFT results for all conformers of perfluoro-n-pentane, and consider the cause of the discrepancy between our and the HITRAN cross-sections.

Host: Aleksandra Elias
Event series  Brewer-Wilson Seminar Series