MOLECULAR-STRUCTURES OF M2O (M = B, AL, GA) SUBOXIDES - BENT OR LINEAR

The molecular structures and properties of the B2O, Al2O, and Ga2O suboxides were studied by the ab initio method at the HF, MP2, and CISD levels with the triple-zeta valence basis set augmented by d-polarization functions. For all these species the linear conformers are the global minimum structures at the MP2/TZP level. The calculated bond distances, rotational constants, and harmonic vibrational frequencies are in a very good agreement with the available experimental data. Predicted by calculations, but still experimentally elusive, low-energy vibrational bands for the boron and gallium suboxides may be used for identification of the studied species in further experiments.