Gaussian, complete basis set, and density functional theory methods evaluation of the electron affinity for BO, B, and O

Abstract

The electron affinities for boron, oxygen and BO were computed with highly reliable Gaussian and complete basis set ab initio methods, as well as with several density functional theory methods. There is a general agreement between ab initio and B3LYP hybrid DFT methods that the electron affinity for BO should be between 2.5 and 2.6 eV; possibly 2.55 eV as computed by the CBSQ ab initio method. This value is substantially lower than the experimentally determined finding, therefore, a revision of the experimental electron affinity for BO is suggested. The B–O bond dissociation energies for neutral and anionic BO was also estimated. Good agreement between Gaussian, CBS and hybrid B3LYP DFT values were obtained, suggesting that computed values are accurate and the hybrid DFT method is reliable for performing this computational study. On the contrary, local spin density approximation generates energies that are substantially higher and should be avoided when a computational study of this and similar chemical systems are considered.