[Ifeffit] Rh K edge XANES

[VITYUK, ARTEM]

Dear ifeffit community,

I think I have quite fundamental question regarding Rh K edge XANES modeling in feff and I would highly appreciate if somebody could help. I am trying to model K edge XANES spectra of organometallic rhodium complexes using feff. In particular, I am interested if there direct dependence between occupancy of the Rh p level (estimated by feff) and intensity of the main feature in XANES. If I understood it correctly, K edge XANES of transition metal organometallic complex probe not just metal empty p orbitals but empty molecular orbitals created by mixing of ligands orbitals of appropriate symmetry with p orbitals of metal. If it is so, does it mean that when feff calculates occupancy of the metal p level it takes into account those hybridization effects?  

Thank you so much!

Artem Vityuk
Ph.D. candidate
Department of Chemical Engineering
Swearingen Engineering Center
University of South Carolina
email:    vityuk at email.sc.edu