1. Análisis de las contribuciones físicas al acoplamiento magnético en sistemas binucleares de CU (II) - Cabrero Albero, Jesús
ABSTRACT The understanding of the magnetic properties of poliradicalar systems with, at least two centers bearing unpaired electrons has been a challenging problem for the chemists that work in material design. The quantitative reproduction of the experimental information has been traditionally one of the main objectives for the theoretical chemists. For this reason the methodological development has been a subject of interest for the quantum chemistry. In this work we have used the Difference Dedicated Configuration Interaction method (DDCI) for the theoretical study of magnetic properties, mainly the magnetic coupling constant, J, in several interesting molecular systems. The method has been used for analyse...
(application/pdf) - 18-jun-2004