Adapting gas-phase electron scattering R-matrix calculations to a condensed-matter environment

Caron, Laurent; Bouchiha, D.; Gorfinkiel, J. D. and Sanche, L. (2007). Adapting gas-phase electron scattering R-matrix calculations to a condensed-matter environment. Physical Review A, 76(3) 032716.

DOI: https://doi.org/10.1103/PhysRevA.76.032716

URL: http://link.aps.org/abstract/PRA/v76/e032716

Abstract

We investigate how gas phase R-matrix calculations for electron collisions with the water molecule can be efficiently used in a condensed environment. The electron band structure of cubic ice being fairly well studied, we try to reproduce it using a generalization of the Korringa-Kohn-Rostoker band calculation method. We find two cutoffs have to be applied to the R-matrix elastic scattering results in condensed matter: one on the range of the molecular dipole and another in the angular momentum components of the scattering matrix. Their origins and physical meaning are discussed.

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