Friday, 24 February 2017

quantum mechanics - Ground state of Beryllium (rmBe)


Why is the ground state of Beryllium (Be) with electronic configuration [He]2s2 is 1S0 and not 3S1? The state 3S1 has higher spin multiplicity.



Answer



There is no such state. A triplet 3S spin state would be exchange-symmetric on the spin sector, which would require an antisymmetric state on the orbital sector, and this is impossible on a 2s2 orbital configuration, since both electrons are in the same state and that is intrinsically symmetric.


(On the other hand, a 3S1 state is perfectly possible, say, in a 1s2s configuration. But it will be extremely hard to find a real atomic system with a ground state of that type, as the higher energy of the 2s (or other such orbital) means that flipping to a 1S configuration by dropping to both electrons on the lower orbital will be energetically favourable. And, indeed, a short scan using the Mathematica curated ElementData shows that no real atoms have a 3S1 ground state.)


The Hund maximum-multiplicity rule does provide the ground state (except in the cases where it breaks), but you need to maximize over the set of states that do exist ;-).


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