g-tensors and magnetic field densities

D. Jayatilaka

Chemistry Department, 
University of Western Australia,
Nedlands, WA-6009.

Abstract

I will describe our old approach to calculating electron spin resonance (ESR) g-tensors, using a relativistic Pauli approach which includes one- and two-electron terms. Despite the crudity of the approximation and the fact that the Hamiltonian is not variationally stable, quite good results are obtained.

We have spent some time developing a framework for quantum chemical and scattering calculations; some time will be devoted to outlining the structure of this framework and its capabilities, including features to "future proof" the codes.

Finally I will describe our attempt to determine induced current densities, including a synopsis of the polarized neutron diffraction experiments. We are interested in visualizing this current and the associated magnetic field densities. The techniques to obtain these currents and magnetic field densities will be described, and some examples will be presented.