CCL:G: Antiferromagentism of dinulear transition metal complexes

["Sayed Mesa" <elsayed.elmes##yahoo.com>]

 Sent to CCL by: "Sayed  Mesa" [elsayed.elmes{:}yahoo.com]
 Dear All:
 I have measured the magnetism of some dinulear transition metal complexes, where
 transition metals are Co2+, Ni2+ & Cu2+. Some complexes shows strong
 antiferromagentism and some others shows weak antiferromagentism while the
 remaining are ferromagentic.
 I would like to optimize the geometries of these complexes with DFT (Gaussian),
 but I am confused how can I define the spin of the dinuclear complexs. By the
 way, the total number of eletrons of complexes is even in all cases.
 I know that diCobalet complex may have spin state of 1, 3, 5 or 7, while diNikel
 complex have have spin states 1, 3 or 5. For dicopper, the spin state may have 1
 or 3.
 My question: Should I optimize the geometries of all probabilities of spin
 states and then choose the lowest energy among them. This scenario is valid?
 Thanks in advance,
 Sayed