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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene

 C1s Near-Edge X-rayAbsorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy in the gas phase of two polycyclic aromatic hydrocarbons (phenanthrene and coronene) have been measured and compared to vibrationally resolved theoretical spectra. G. Fronzoni et al JCP 141 (2014).



We performed a combined experimental and theoretical study of the C1s Near-Edge X-rayAbsorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy in the gas phase of two polycyclic aromatic hydrocarbons (phenanthrene and coronene), typically formed in combustion reactions. In the NEXAFS of both molecules, a double-peak structure appears in the C1s → LUMO region, which differ by less than 1 eV in transition energies. The vibronic coupling is found to play an important role in such systems. It leads to weakening of the lower-energy peak and strengthening of the higher-energy one because the 0 −  ( 0) vibrational progressions of the lower-energy peak appear in nearly the same region of the higher-energy peak. Vibrationally resolved theoretical spectra computed within the Frank-Condon (FC) approximation and linear coupling model agree well with the high-resolution experimental results. We find that FC-active normal modes all correspond to in-plane vibrations.

 

 

 

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The soft X-ray absorption spectrum of the allyl free radical
Giovanna Fronzoni, Oscar Baseggio, Mauro Stener, Weijie Hua, Guangjun Tian, Yi Luo, Barbara Apicella, Michela Alfé, Monica de Simone, Antti Kivimaki, Marcello Coreno

 

Last Updated on Monday, 29 September 2014 14:11