Tuesday, August 29, 2017

inorganic chemistry - Is shielding of electrons really best described as shielding or is it really Coulombic repulsion between electrons?


For example, take the 2s electron in lithium - is the reason that it's ionisation energy is lower than would be expected if "shielding" didn't occur at all because the 1s electrons shield the attractive coulombic force from the nucleus or because the 2s electron is repelled by the 1s electrons? Is it possibly a mixture of the two?


To me, shielding seems to be a model to help conceptualize what is actually happening; am I wrong about this? What is actually going on?



Answer



The shielding model works as follows:


Shielding effect (source)



So it is a mixture of attraction and pushing from protons and non-valence electrons, in accord with the Coulomb's law. The prediction of the effective core charge is not an easy task - you will have to use quantum chemistry methods (e.g. Hartree-Fock) to predict those, like its done in this reference.


I think its best viewed as a pragmatic model to boil down the higher, not very graphic, quantum theories, to one number, the effective nuclear charge: $$ Z_\text{eff} = Z - S$$


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