Electronic Structure and Stability of the H-3 Anion

摘要

A systematic study of the electronic structure of the H3- anion has been carried out using both perturbation theory and configuration interaction. Counterpoise corrections are used to estimate the basis set superposition error in the computed dissociation energy. We find that H3- is not thermodynamically stable relative to H- + H2 upon consideration of the vibrational zero-point contribution to the dissociation energy. Isotopic analysis predicts weak stability, however, for D3- and D2-H-.