Evaluation of multiple-scattering contribution in extended X-ray absorption fine structure for MO₄ and MO₆ clusters

Abstract

Abstract We present a theoretical ab initio evaluation of the multiple-scattering contribution in the extended X-ray absorption fine structure for MO4 and MO6 clusters with M = Mg, Ca, Mn, Zn, Se, Sr, Mo, Ag, Te, Ba, Nd, Tb, W, Au or Bi. The dependence of the multiple-scattering signal on the absorber type, the photoelectron angular momentum and the local distortion is discussed. It is shown that the multiple-scattering contribution is significant in the photoelectron wave-vector range up to 6–7 Å−1 and strongly depends on both the path geometry and the atomic species involved in the scattering process.