title: Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4.
abstract: Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.
authors: Institute of Physics of the ASCR v.v.i., Cukrovarnicka 10, CZ-162 53 Prague, Czech Republic.
authors: Ondřej
authors: O
authors: Šipr
authors: Institute of Physics of the ASCR v.v.i., Na Slovance 2, CZ-182 21 Prague, Czech Republic.
authors: Jiří
authors: J
authors: Vackář
authors: Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia.
authors: Alexei
authors: A
authors: Kuzmin
keywords: XANES; multiple-scattering formalism; vibrations