The electron affinity of LiBO2 and the structure of its negative ion, LiBO−2
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AbstractThe geometries and fundamental frequencies of the LiBO−2 anion and the LiBO2 molecule were calculated ab into at MP2/6-31 + G*. Linear forms have the lowest energy in both cases. The calculated electron affinity (EA) of LiBO2 is nearly the same when using Koopmans' theorem, as well as the ΔPUHF and ΔPMP2, ΔPMP3 and ΔPMP4 approximations; the ΔPMP4/6−311 + G* + ZPE value is 0.82 eV. The dissociation energy of LiBO−2 into a lithium atom Li and BO−2 is 32.4 kcal/mol (ΔPMP4/6−311 + G* + ZPE). The “extra” electron in LiBO−2 occupies the nonbonding region of the Li atom. Hence, the EA of LiBO2 is similar to that of the lithium halides.

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