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.

Viewing alternatives

Metrics

Public Attention

Altmetrics from Altmetric

Number of Citations

Citations from Dimensions

Item Actions

Export

About

Recommendations