Ab initio molecular orbital calculations have been carried out to investigate the interactions between lithium and sodium ions with BO-2 and to determine the nature of the structure of ion-pairs of BO-2Li+ and BO-2Na+. The lithium metaborate has one stable configuration of C∞h symmetry and is linear. The sodium metaborate ion-pair has two stable configurations of C∞h and C2v symmetry. The C∞h linear structure is the most stable form. Vibrational frequencies of all the ion-pair complexes have been determined along with isotopic shifts. Isotopic frequency shift patterns which are unique to the type of structure are discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry