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Date: 1999 


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 :)



Replies:
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



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