Ab Initio Calculations of Effective Exchange Integrals. Possibilities of Superparamagnetic, Mictomagnetic and Amorphous Feromagnetic States for Aggregates of Aromatic Free Radicals and Polymer Radicals
- 1 November 1989
- journal article
- research article
- Published by Taylor & Francis in Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics
- Vol. 176 (1) , 151-161
- https://doi.org/10.1080/00268948908037476
Abstract
The intermolecular effective exchange integrals (Jab) for clusters of aromatic free radicals were calculated by the ab initio spin-projected unrestricted Hartree-Fock (UHF) Møller-Plesset (APUMP) method. It was found that the sign and magnitude of the calculated Jab-values vary with the stacking modes of the species. Implications of the ab initio results were discussed in relation to possibilities of spin glass, superparamagnetic, micto-magnetic and amorphous ferromagnetic states for aggregates of aromatic free radicals and polymer radicals.Keywords
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