Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: an x-ray photoelectron spectroscopy and ab-initio study

J Chem Phys. 2011 May 7;134(17):174505. doi: 10.1063/1.3586813.

Abstract

The electronic structure of Croconic Acid in the condensed phase has been studied by comparing core level and valence band x-ray photoelectron spectroscopy experiments and first principles density functional theory calculations using the Heyd-Scuseria-Ernzerhof screened hybrid functional and the GW approximation. By exploring the photoemission spectra for different deposition thicknesses, we show how the formation of the hydrogen bond network modifies the O 1s core level lineshape. Moreover, the valence band can be explained only if the intermolecular interactions are taken into account in the theoretical approach.