Configuration-interaction study of low-lying valence states of BO⁺

Abstract

Low-lying singlet, triplet and quintet states of BO⁺ were studied by configuration-interaction methods. The ground state is found to be 1 ¹Σ⁺, with 1 ³Π only 0·3 eV higher in energy. Many stable states are predicted, similar in structure and ordering to those of BeO and BN. Three Π states, 2 ¹Π, 2 ³Π and 1 ⁵Π, have unusually flat minima at large values of R. Vertical and adiabatic ionization potentials of BO for removal of the 5σ and the 1π electron are given. Dipole moments for the three lowest states of BO⁺ are also reported.