High-order multiple-scattering calculations of x-ray-absorption fine structure

J. J. Rehr; R. C. Albers; S. I. Zabinsky

doi:10.1103/PhysRevLett.69.3397

High-order multiple-scattering calculations of x-ray-absorption fine structure

J. J. Rehr, R. C. Albers, and S. I. Zabinsky

Phys. Rev. Lett. 69, 3397 – Published 7 December 1992

Abstract

High-order scattering is found to be essential for the convergence of the multiple-scattering (MS) theory of x-ray-absorption fine structure, both in the near-edge and the extended regimes. These contributions are calculated using an ab initio curved-wave scattering-matrix formalism. Convergence to full MS accuracy is demonstrated for fcc Cu, as well as for molecular $O_{2}$ and $N_{2}$ , where our approach provides a high-order MS interpretation of the $σ^{*}$ shape resonances.

Received 29 May 1992

DOI:https://doi.org/10.1103/PhysRevLett.69.3397

Authors & Affiliations

J. J. Rehr, R. C. Albers, and S. I. Zabinsky

Department of Physics, University of Washington, Seattle, Washington, 98195
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545