On Monday 27 October 2003 07:28 pm, J. M. An wrote:
In other words, the info in (1) will be used as input to quantum dot calculations in (2). The reason is that no one knows how the surface terminates in the dot. To this end, I need to know reasonable fitting values of S02 and Sigma2 to be used in a feff input file.
Matt's suggestion of using ifeffit, feffit, or Artemis to handle your forward modeling is a good one. It is certainly possible to run the fitting program without fitting -- that is, using it to make a sum of paths more elaborate than is possible using Feff alone. Not only can you assign S02 and sigma^2 on a path-by-path basis, but you can handle concepts like fractional occupancy (by weighting a path by a fraction). That is difficult to model using Feff alone and is probably important to modeling the termination of a nanoparticle. In Artemis, you can do a sum of paths without a fit by setting up your "fitting" model then selecting "Sum of paths for this data set" from the Data menu. B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/