Dear IFEFFIT members, Using FEFF10, I am simulating XANES spectra of copper complexes in which aspartic and glutamic acid are primary ligands. The experimental XANES spectra show a broadened peak with two weak humps, in the white line as shown in the accompanying figure. In the simulated spectra I am not getting a broadened white line, it shows a peak-like structure. My question is whether FEFF10 can show in the simulated spectra a broadened white line. As is known the white line structure is due to molecular orbital of 4p orbitals. Does FEFF10 takes into account of the molecular orbital also, if so, then why I am not able to reproduce the white line structure as is obtained in the experimental spectra. Please find attached screenshots of Experimental and theoretical spectra of copper complex (in which asp is ligand). Kind regards. Monica Bairagi, Ph.D. Student, India.
