Structural and spectral consequences of ion-pairing. VI. BO-2Li+ and BO-2Na+

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)255-263
Number of pages9
JournalChemical Physics
Volume160
Issue number2
DOIs
Publication statusPublished - 1 Mar 1992

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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