, Volume 22, Issue 8, pp 481-488

G2 theory calculations on [H3SiO4], [H4]SiO4], [H3AlO4]2−, [H4AlO4] and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies

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Abstract

G2 theory calculations were performed on [H3SiO4], H4SiO4, [H3AlO4]2−, [H4AlO4], and [H5AlO4]. Molecular structures, atomic charges, and infrared spectra at the HF/6-31G* and MP2/6-31G* levels are compared. The influence of polarization and diffuse functions on the structure of [H3SiO4] is also examined. Basis set and electron correlation effects on potential energies are assessed by comparing various levels of theory. Proton affinities of these gas-phase molecules and related mineral surface species are predicted based on corrections for cluster-size effects.