The complete basis set and gaussian ab initio computational investigation mono-,di-and tri-protonated borane and mono-,di-,tri-,and tetra-protonated diborane structures and energies

摘要

High levels of computational study was performed with the target being to determine geometries and energies of multi-protonated borane and diborane.The enthalpies of protonation and molecular association reactions for these compounds were computed.Their stabilities and possibilities to be obtained experimentally were discussed.