Ask A Scientist Chemistry Archive

Question:
I know that you can use the schrodinger wave equation
to determine the behavior of atoms like hydrogen and
helium, but how much work has been done to describe
an element like iron in terms of the schrodinger equation?
-- Thank you :)

Answer:
While historically, ab initio computational chemists have
been limited to studying "small" molecules, with the advent
of supercomputers around 1980 and with improved computer
programs and algorithms, calculations on larger systems are
quite feasible today.  Iron only has 26 electrons, today
chemists are doing good calculations on C60 which has
360 electrons....  The complicating factor in studying
heavier elements such as Fe is that one must introduce
operators into the schrodinger equation to account
for relativistic effects.  These effects become important
in describing the inner shell electrons in these heavier
atoms.  Much research in the last few years has focussed
on how to best include these relativistic effects in
various calculations.
--- Dr. Brown