Ab initio valence bond study on AB-type molecules. A description for XH (X = Li, Be, B, C, N, O, F) and XF (X = Li, Be, B)

Abstract

Ab initio valence bond method is employed to quantitatively study the concepts of ionic resonance energy mid ionicity of a chemical bond in the cases of hydrides XH (X = Li, Be, B, C, N, O, F) and fluorides XF (X = Li, Be, B). By establishing the relationship between resonance and stability, and comparing the calculated ionicities with Pauling's earlier estimations in the above diatomic molecules, the merits of Pauling's classical resonance theory were demonstrated at the ab initio level.