Dear FEFF users I mainly deal with organic molecules and would like to use FEFF to interprete their ELNES or XANES I am trying to simulate carbon K-edge XANES of benzene crystal for it seems a simplest example. A previous simulation and experimental work was shown by J. A. Horsley et al. in J. Chem. Phys., 83 (1985) 6099, where MS-Xa method is adopted. I wonder if I can simulate the similar result by means of FEFF8.2 anyhow. So far, the obtained result is not as good as the previous simulation and I am wondering if there is a special parameter set for organic molecules. I am using CSD data of benzene and the TkAtom for obtaining an initial input file. I performed the calculation with default parameters as well as changing a set of rfms1, xkmax, xkstep, estep, r_fms, l_fms and eimag values. One of the sample files is attached. I am still far from the experimental spectrum. I read through feff mailing-list archive and found a close subject at http://cars9.uchicago.edu/feff/feffusers/msg00175.html but no concrete suggestion has been given. I would be glad to receive any suggestions or comments. -- Koshino, Masanori Advanced Research Center for Beam Science Institute for Chemical Research Kyoto University 611-0011 JAPAN (Department of Chemistry, Faculty of Science) TEL:+81-774-38-3051 FAX:+81-774-38-3055 koshino@eels.kuicr.kyoto-u.ac.jp
Attachment:
feff.inp
Description: Binary data