On the ground-state structure of XBO (X=Li, Na and K) molecules

Theoretical calculations have been performed on the XBO, XOB and bent (XOB) isomers (X=Li, Na and K). The G2MP2, B3LYP, B3PW91 methods have been used. For the three alkali metal atoms, the respective isomers can be clasified as isoenergetics and very similar to the known isoelectronic XCN molecules. The calculations predict the bent (LiOB) isomer to be slighter more stable than the linear isomers, the linear NaBO and the bent (KOB) are the relative most stable structures with a very floppy energy hypersurface. The calculated vibrational frequencies for all the isomers are presented. They should facilitate the experimental identification of the isomers.