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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


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.

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Correspondence to J. D. Kubicki.

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Kubicki, J.D., Apitz, S.E. & Blake, G.A. 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. Phys Chem Minerals 22, 481–488 (1995).

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  • Potential Energy
  • Molecular Structure
  • Mineral Resource
  • Infrared Spectrum
  • Material Processing