The electron affinity of LiBO2 and the structure of its negative ion, LiBO−2

✍ Scribed by Alexander I. Boldyrev; Paul von R. Schleyer

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 549 KB
• Volume: 172
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)87296-4

✦ Synopsis

The geometries and fundamental frequencies of the LiBOF anion and the LiB02 molecule were calculated ab initio at MP2/6-3 I+ G*. Linear forms have the lowest energy in both cases. The calculated electron affinity (EA ) of LiBOz is nearly the same when usingKoopmans'theorem,aswel1astheAPWHFandAPMP2,APMP3andAPMP4approximations:theAPMP4/6-31 I +G*+ZPE value is 0.82 eV. The dissociation energy of LiBOF into a lithium atom Li and BO, is 32.4 kcal/mol (APMP4/6-3 I I +G* t ZPE ).

The "extra" electron in LiBOF occupies the nonbonding region of the Li atom. Hence, the EA of LiBOl is similar to that of the lithium halides.