Abstract
We investigate how gas phase -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 -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.
- Received 25 January 2007
DOI:https://doi.org/10.1103/PhysRevA.76.032716
©2007 American Physical Society