Molecular structures of metal suboxides M2O (M = boron, aluminum, gallium): bent or linear?

Abstract

The molecular structures and properties of the B{sub 2}O, Al{sub 2}O, and Ga{sub 2}O 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.