Vibrational sum-frequency (VSF) spectroscopy is a powerful tool for analysis of chemical phenomena at interfaces. Analysis of VSF spectra, however, has become an increasingly difficult task as systems of interest become ever more complex. An increased number of vibrational modes, all of which may interfere with each other, nearly demands the support of theoretical modeling. The computational prediction of vibrational sum-frequency spectra requires consideration of not only the response of an individual molecule, but the collective response of a molecule and its surroundings. Various approaches have been effectively used, many focused on the response of water. In order to support experimental efforts to understand increasingly complex systems, it became necessary to leverage methods that could provide reliable results without necessitating excessive computational expense. Recently, an approach based on the energy formulism of calculating VSF spectra has been successfully used to calculate spectra of various organic species at air/water and oil/water interfaces. The flexibility of the approach has allowed investigations into a variety of interesting systems and questions including volatile hydroscopic organic molecules important to atmospheric aerosols, how specific functional groups are hydrated at an interface, and the preferred arrangement of isotactic and syndiotactic polymers.<br/>

In your face: Adventures in computational vibrational sum-frequency spectroscopy

255th National Meeting (2018)

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