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Ultrafast Hopping from Band to Band: Assigning Infrared Spectra based on Vibrational Energy Transfer

Authors


  • E.-B.W.L. acknowledges the Alexander von Humboldt Foundation for funding her postdoctoral research. J.B. acknowledges the Alexander von Humboldt Foundation for a Sofja Kovalevskaja award. This work was supported by the Frankfurt Center for Scientific Computing (CSC).

Abstract

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Distance matters: Interpretation of infrared spectra regularly involves the assignment of absorption bands to certain functional groups of the molecule. Distance-dependent vibrational energy transfer can be used for exact band assignment in molecules in which assignment is difficult and quantum chemical computations are contradictory.

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