CALCULATION OF EXCHANGE INTERACTION IN EXCHANGE-COUPLED DIMERS

Citation
S. Lalitha et al., CALCULATION OF EXCHANGE INTERACTION IN EXCHANGE-COUPLED DIMERS, Journal of molecular structure. Theochem, 361, 1996, pp. 161-173
Citations number
41
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
361
Year of publication
1996
Pages
161 - 173
Database
ISI
SICI code
0166-1280(1996)361:<161:COEIIE>2.0.ZU;2-Z
Abstract
In an effort to study the magnetostructural correlations in exchange c oupled dimers, an attempt has been made to calculate the isotropic exc hange using the molecular orbitals of unpaired electrons from extended Huckel theory methods. Calculation of the total isotropic exchange in a variety of Ni(III) dithiolene complexes is presented. Using the pro grams developed to obtain the antiferromagnetic and ferromagnetic cont ributions to the total exchange, various model systems have also been studied in order to get a good understanding of the variations of the two individual contributions with structural changes.