On Sunday 03 August 2008 04:27, Padmaja Patnaik wrote: > I have doubt in calculating magnetic moment.? Found few communications > on this topic but no where a clear answer is found. If i want to find out > the magnetic moment of an atom in a system, how am i going to get it.
a clear answer has been given many times on this forum: there is no such thing as "the magnetic moment of an atom in a system". You can define such a quantity by using appropriate projections onto atomic or atomic-like wavefunctions or partition of the charge into domains, but the results will depend upon the choice of the procedure > Lowdin Charges: > Atom # 5: total charge = 4.5686, s, p, d, f = 0.2749 0.8321 3.4616 > spin up = 2.9945, s, p, d, f = 0.1449 0.4269 2.4227 > spin down = 1.5742, s, p, d, f = 0.1300 0.4052 1.0390 > polarization = 1.4203, s, p, d, f = 0.0149 0.0217 1.3837 > > How do i get the magnetic moment for the atom 5 from this? hint: polarization = spin up - spin down. Of course if you are looking for orbital contributions as well things are much more complicated Paolo -- Paolo Giannozzi, Democritos and Udine University
