Differentiate the Lennard-Jones potential. Its minimum satisfies
For dilithium, the two wells consequently have
Under an additional same-orbital, Hund-type exchange comparison, assign to the triplet and to the singlet: the lower-energy minimum is associated with the exchange-stabilized triplet state, as in part (a).
This assignment needs that extra orbital-parentage assumption. A scalar Lennard-Jones potential does not itself encode spin, and a common atomic dissociation limit does not specify a unique molecular electronic configuration or spatial symmetry. The two curves even cross at about bohr: neither lies below the other at every separation. Thus the minima and well depths are determined unambiguously; the spin labels are a conditional qualitative inference, rather than a unique consequence of the four supplied parameters. Neither “a triplet must always have a longer bond” nor a universal ordering of unrelated excited states is justified.
Figure 1.
Original comparison of the two supplied model wells, showing their minima and the crossing without presupposing spin labels
. Details.