The Theoretical Study for Monomolecular Rearrangement HSiO+→HOSi+

The optimum geometries, total energies and relative energics of the equilibrium structures and the transition structure for monomolecular rearrangement HSiO⁺→HOSi⁺ have been determined by ab initio MO calculations including electron correlation with a series of increasingly sophisticated bases: STO-3G, 3-21G, 3-21G^* and DZP. The rearrangement potential barrier is 114.9kJ/mol. Their vibration frequencies have been predicted.