CTM4DOC: electronic structure analysis from X-ray spectroscopy

Two electronic structure descriptions, one based on orbitals and the other based on term symbols, have been implemented in a new Matlab-based program, CTM4DOC. The program includes a graphical user interface that allows the user to explore the dependence of details of electronic structure in transition metal systems, both in the ground and core-hole excited states, on intra-atomic electron – electron, crystal-field and charge-transfer interactions. The program can also track the evolution of electronic structure features as the crystal-field parameters are systematically varied, generating Tanabe – Sugano-type diagrams. Examples on first-row transition metal systems are presented and the implications on the interpretation of X-ray spectra and on the understanding of low-spin, high-spin and mixed-spin systems are discussed.

Source: Journal of Synchrotron Radiation - August 22, 2016 Category: Physics Authors: Delgado-Jaime, M.U. Zhang, K. Vura-Weis, J. de Groot, F.M.F. Tags: multiplet simulations electronic structure differential orbital covalency X-ray spectroscopy computer programs Source Type: research