Reactions of boron oxide and BnOmH+ cluster ions with water

Reactions of BnOm+ and BnOmH+ clusters (n less than or equal to 3, m less t han or equal to 4) with D2O have been studied over a collision energy range from 0.1 to 10 eV (center of mass). The reactivity and product branching a n found to be highly dependent on the structure of the reactant ion. When a vailable, the preferred site of attack is on a terminal B atom, and the che mistry is dominated by O and OD addition. Even for the most reactive cluste rs the peak reaction efficiency is only 5-7%, indicating the presence of a bottleneck to reaction. When the reactant has no terminal B atoms, reaction is 1 order of magnitude less efficient and appears to be dominated by atta ck at nonterminal B atoms. The BnOmH+ react similarly, suggesting that the added I-I atom does not block the reactive sites. This is in contrast to th e isoelectronic reaction with HF, where Il addition decreased reactivity dr amatically. The results an compared with those for related reactions, and w ith recent ab initio results. In general, theory is consistent with experim ent; however, there remain a few problem species.