Protonation as a means of manufacturing light trications: a case study of B2H33+

Multiple protonation of a stable species is investigated as an effective wa y of forming light, highly charged systems. As a test of these ideas, we re port the structures, frequencies and thermochemistry of the metastable spec ies B2H33+ at the G2 level of theory with additional calculations at the QC ISD(T)/6-311G(d,p) level. The lowest energy isomer is a linear, singly brid ged species while the second lowest isomer is triply bridged. In examining the thermochemistry related to the fragmentation of B2H33+, we report resul ts for most of the mono-, di- and triprotonated forms of B, B-2 and B-2(+). Suprisingly, Science B.V. All rights reserved.