Molecular t-matrices for Low-Energy Electron Diffraction (TMOL v1.1)

Published: 15 August 2004| Version 1 | DOI: 10.17632/pv6j72xvvg.1
Maria Blanco-Rey, Pedro de Andres, Georg Held, David A. King


Abstract We describe a FORTRAN-90 program that computes scattering t-matrices for a molecule. These can be used in a Low-Energy Electron Diffraction program to solve the molecular structural problem very efficiently. The intramolecular multiple scattering is computed within a Dyson-like approach, using free space Green propagators in a basis of spherical waves. The advantage of this approach is related to exploiting the chemical identity of the molecule, and to the simplicity to translate and rotate t... Title of program: TMOL Catalogue Id: ADUF_v1_0 Nature of problem We describe the FORTRAN-90 program TMOL (v1.1) for the computation of non-diagonal scattering t-matrices for molecules or any other poly-atomic sub-unit of surface structures. These matrices can be used in an standard Low-Energy Electron Diffraction program, such as LEED90 or CLEED. Versions of this program held in the CPC repository in Mendeley Data ADUF_v1_0; TMOL; 10.1016/j.cpc.2004.05.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics