The utilization of classical spin Monte Carlo methods to simulate the magnetic behavior of extended three-dimensional cubic networks incorporating M(II) ions with an S=5/2 ground state spin

The numerical simulations of the magnetic properties of extended three-dime nsional networks containing M(II) ions with an S = 5/2 ground-state spin ha ve been carried out within the framework of the isotropic Heisenberg model. Analytical expressions fitting the numerical simulations for the primitive cubic, diamond, together with (10-3) cubic networks have all been derived. With these empirical formulas in hands, we can now extract the interaction between the magnetic ions from the experimental data for these networks. I n the case of the primitive cubic network, these expressions are directly c ompared with those from the high-temperature expansions of the partition fu nction. A fit of the experimental data for three complexes, namely [(N(CH3) (4)][Mn(N-3)] 1, [Mn(CN4)](n) 2, and [Fe-II(bipy)(3)][Mn-2(II)(ox)(3)] 3, h as been carried out. The best fits were those obtained using the following parameters, J = -3.5 cm(-1), g = 2.01 (1); J = -8.3 cm(-1), g = 1.95 (2); a nd J = -2.0 cm(-1), g = 1.95 (3).