The results of ab initio MO calcns. on the BO2- anion and on the NaBO2 and HBO2 mols. are presented and discussed. NaBO2 is a linear mol. of Cv symmetry and its transition state corresponds to a cyclic structure with a bent BO2- group. Preference for an angular structure of Cs symmetry is suggested for HBO2. The results of this study are compared with previous theor. and vibrational spectroscopy investigations. Limited pseudopotential calcns. are also reported for BO2- and the linear structure of NaBO2.
Ab-initio SCF Study of the BO ion and the NaBO and HBO molecules / Ramondo, F; Bencivenni, Luigi; Sadun, Claudia. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 209:(1990), pp. 101-109.