About the calculation of exchange coupling constants in polynuclear transition metal complexes.
The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We present test calculations on simple model systems based on H. He and CH(2). He units to compare with Hartree-Fock and multiconfigurational results. Calculations for complete, nonmodeled polynuclear transition metal complexes yield coupling constants in very good agreement with available experimental data.
Ruiz
Eliseo
E
Departament de Química Inorgànica, Universitat de Barcelona, Diagonal 647, 08028 Spain. eliseo.ruiz@qi.ub.se
Rodríguez-Fortea
Antonio
A
Cano
Joan
J
Alvarez
Santiago
S
Alemany
Pere
P