HAl(OH)2 molecular structures and reaction paths. Post-Hartree–Fock, DFT calculations and infrared spectroscopic

Abstract

Quantum chemical calculations were performed to determine the structures and formation path for the HAl(OH)2 molecule. The analyses of the anharmonic frequencies as well the potential energy surface (PES) using coupled cluster, Møller–Plesset and density functional calculations, support the idea that the Syn structure proposed in the literature for HAl(OH)2 is not right. Unlike the Syn conformer, the Endo–Exo structure is consistent with the PES, the statistical thermodynamic results and infrared spectra. Different reaction channels for the reaction of laser-ablated Al atoms with a H2+O2 mixture in gas phase were analyzed. The results show that there are three possible reaction channels that involve two possible intermediates for the reaction of Al with H2+O2.