Frankfurt 2006 – scientific programme

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MO: Molekülphysik

MO 30: Poster: Quantum Chemistry

MO 30.1: Poster

Tuesday, March 14, 2006, 16:30–18:30, Labsaal

Use of double group theory for analyzing the term splitting in crystal fields — •Katya Rykhlinskaya and Stephan Fritzsche — Universität Kassel, Institut für Physik, D-34132 Kassel, Germany

The electron structure and symmetry of crystals can be resolved by investigating the term splitting of atoms in a crystal field. i. e. if the electron density of the atom has to obey the symmetry of the crystal. Then, the presence of the electron spin and the spin-orbit interaction leads to an additional term splitting [1]. In fact, the concept of spin is very important to explain a number of phenomena, such as electron paramagnetic resonance, the Zeeman effect and various others.

The splitting of the electron terms in a crystal field can be treated using the so-called double symmetry groups. To facilitate the use of the double group theory we present the program BETHE [2], which has been extended recently in order to classify the term splitting in crystal fields and to generate approximate wave functions for atomic levels. In addition, our program also provides a simple access to the group theoretical data for 72 most widely applied point and double groups. The interactive design of this program is illustrated by a number of examples which may help the user in following the literature and in daily research work.

[1] B. S. Tsukerblat, Group Theory in Chemistry and Spectroscopy (Academic Press, London, 1994).

[2] K. Rykhlinskaya, S. Fritzsche, Comp. Phys. Commun., 171 (2005) 119.