Heidelberg 2015 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MO: Fachverband Molekülphysik
MO 23: Progress on Various Topics in Molecular Physics
MO 23.7: Vortrag
Freitag, 27. März 2015, 12:30–12:45, PH/SR106
Relativistic Density Functional Calculations of Chemical Shifts of Manganese K X Rays — Burkhard Fricke1, •Khalid Rashid2, and Detlev Gotta3 — 1Institut für Physik, Universität Kassel,Germany — 2National University of Science and Technology, Islamabad, Pakistan — 3Institut für Kernphysik, Forschungszentrum Jülich, Germany
The complexity of the origin of the K energy shifts arising from the electronic structure of 3d electrons in the Liegand field of the compound makes the interpretation a formidable problem. Here a theoretical attempt is made to understand the K energy shifts of Mn atom coming from different chemical environment measured by D. Gotta et. al. Relativistic density functional theory calculations are made with the CLUSTER code developed at Kassel University. The chemical environment of the Mn compound is simulated by a model cluster of six closest neighbour atoms placed on a grid. Vectors of the neighbour atoms are extracted from the available data of electronic structure of Mn compounds. The Kα1 and K α2 line energies are determined by calculating the total energies of the complex of manganese and its six neighbour atoms for 1s, 2p1/2, and 2p3/2 hole states and building their differences. Calculated K shifts for K α2 are of the same order of magnitude as the measured shifts except for the MnF3 case. For Kα1 shifts however the spread between theory and experiment is relatively larger.