Abstract
The calculation model is based on the approximation of linear response to magnetic and molecular fields, and on susceptibility calculations using the perturbation theory. The program calculates the magnetic susceptibility tensors of the clusters composed of species with spins 1/2, and 1 whose number is limited by computer capabilities. The optimization procedure permits determination of Heisenberg exchange interaction parameters, as well as of optional parameters, from the analysis of the temperature dependence of magnetic susceptibility. Examples are considered to illustrate the effect of the onisotropy of zero-field splitting and g-tensors.
Original language | English |
---|---|
Pages (from-to) | 394-397 |
Number of pages | 4 |
Journal | Journal of Structural Chemistry |
Volume | 34 |
Issue number | 3 |
DOIs | |
State | Published - May 1993 |