Core excitations of naphthalene: vibrational structure versus chemical shifts

The Journal of Chemical Physics
I MinkovH Agren

Abstract

High-resolution x-ray photoelectron emission (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra of naphthalene are analyzed in terms of the initial state chemical shifts and the vibrational fine structure of the excitations. Carbon atoms located at peripheral sites experience only a small chemical shift and exhibit rather similar charge-vibrational coupling, while the atoms in the bridging positions differ substantially. In the XPS spectra, C-H stretching modes provide important contributions to the overall shape of the spectrum. In contrast, the NEXAFS spectrum contains only vibrational progressions from particular C-C stretching modes. The accuracy of ab initio calculations of absolute electronic transition energies is discussed in the context of minute chemical shifts, the vibrational fine structure, and the state multiplicity.

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Citations

Jul 26, 2006·The Journal of Chemical Physics·S KeraE Umbach
Mar 10, 2010·The Journal of Chemical Physics·Shervin FatehiDavid Prendergast
May 17, 2014·The Journal of Chemical Physics·R FriedleinY Yamada-Takamura
Aug 3, 2014·The Journal of Chemical Physics·Giovanna FronzoniMarcello Coreno
Sep 2, 2020·Physical Chemistry Chemical Physics : PCCP·Weijie HuaYi Luo
May 21, 2011·Physical Chemistry Chemical Physics : PCCP·A SakkoK Hämäläinen
Dec 25, 2016·The Journal of Chemical Physics·Norman SchmidtWolfgang Hieringer
Feb 10, 2017·The Journal of Chemical Physics·R TotaniC Puglia
Jan 1, 2014·Journal of Chemical Theory and Computation·Weijie HuaShaul Mukamel
Apr 13, 2007·Chemical Reviews·Dietrich R T ZahnGeorgeta Salvan
Jul 13, 2006·The Journal of Physical Chemistry. a·I MinkovW R Salaneck

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