Physics and Chemistry of Minerals

, 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

Authors

  • J. D. Kubicki
    • NCCOSC RDT & E Div. 521Remediation Research Laboratory, Chemistry and Biochemistry Branch
  • S. E. Apitz
    • NCCOSC RDT & E Div. 521Remediation Research Laboratory, Chemistry and Biochemistry Branch
  • G. A. Blake
    • Division of Geological and Planetary SciencesCalifornia Institute of Technology
Article

DOI: 10.1007/BF00209373

Cite this article as:
Kubicki, J.D., Apitz, S.E. & Blake, G.A. Phys Chem Minerals (1995) 22: 481. doi:10.1007/BF00209373

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.

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© Springer-Verlag 1995