Abstract
A theoretical study is presented of B2H+5,B2H+6, and B2H6 at a high level of theory, including correlation energy beyond fourth-order perturbation theory and large basis sets. The B2H+5 ion is predicted to have a triply hydrogen-bridged structure, with a calculated appearance potential in agreement with a recently measured value by photoionization. The most stable B2H+6 ion found corresponds to a very weakly bound complex between B2H+5 and H, likely to exist only in a metastable state.
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