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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-6706-651X
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2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 4, 044313- p.Article in journal (Refereed) Published
Abstract [en]

We performed a combined experimental and theoretical study of the C1s Near-Edge X-ray Absorption 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 - n (n > 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.

Place, publisher, year, edition, pages
2014. Vol. 141, no 4, 044313- p.
Keyword [en]
Polycyclic Aromatic-Hydrocarbons, K-Shell Excitation, Density-Functional Calculations, Ray-Absorption Spectra, Valence One-Electron, Up Ionization Bands, Photoelectron-Spectra, Correlation-Energy, Core Excitations, Chemical-Shifts
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URN: urn:nbn:se:kth:diva-151348DOI: 10.1063/1.4891221ISI: 000340712200050ScopusID: 2-s2.0-84905657093OAI: diva2:748356
Swedish Research Council

QC 20140919

Available from: 2014-09-19 Created: 2014-09-18 Last updated: 2014-09-19Bibliographically approved

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Hua, WeijieTian, GuangjunLuo, Yi
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