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The BH 5 molecule, which is suggested as an intermediate of the acidolysis of BH 4 -, contains a weak two-electron-three-center bond and it requires extremely high-level of theories to calculate the energy and structure correctly. The structures and energies of BH 5 and the transition state for the hydrogen scrambling have been studied using recently developed multi-coefficient correlated quantum mechanical methods (MCCMs). The dissociation energies and the barrier heights agree very well with the previous results at the CCSD(T)/ TZ(3d1f1 g, 2p1d) level. We have also calculated the potential energy curves for the dissociation of BH 5 to BH 3 and H 2 . The lower levels of theory were unable to plot correct potential curves, whereas the MCCM methods give very good potential energy curves and requires much less computing resources than the CCSD(T)/ TZ(3d1f1 g, 2pld) level. The potential energy of the BH 5 scrambling has been obtained by the multiconfiguration molecular mechanics algorithm (MCMM), and the rates are calculated using the variational transition state theory including multidimensional tunneling approximation. The rate constant at 300 K is 2.1 x 10 9 s - 1 , and tunneling is very important.

The Potential Energy Surface of BH5and the Rate of the Hydrogen Scrambling

The Potential Energy Surface of BH₅and the Rate of the Hydrogen Scrambling