From owner-chemistry {*at*} ccl.net Fri Nov  5 09:17:38 2010
From: "Sayed Mesa elsayed.elmes++yahoo.com" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
Message-Id: <-43081-101102154927-6273-iSDXAwG9+Y3dcfOOjtc64Q_._server.ccl.net>
X-Original-From: "Sayed  Mesa" <elsayed.elmes##yahoo.com>
Date: Tue, 2 Nov 2010 15:49:25 -0400


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