Kubicki, J. D. and Apitz, S. E. and Blake, G. A. (1995) G2 theory calculations on [H_(3)SiO_4]^−, [H_(4)SiO_4], [H_(3)AlO_4]^2−, [H_(4)AlO_4]^− and [H_(5)AlO_4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies. Physics and Chemistry of Minerals, 22 (8). pp. 481-488. ISSN 0342-1791 . http://resolver.caltech.edu/CaltechAUTHORS:20120917-134257247
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G2 theory calculations were performed on [H_(3)SiO_4]^−, [H_(4)SiO_4], [H_(3)AlO_4]^2−, [H_(4)AlO_4]^− and [H_(5)AlO_4]. 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 [H_(3)SiO_4]^- 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.
|Additional Information:||© 1995 Springer-Verlag. Received January 23, 1995; Revised, accepted June 6, 1995. JDK acknowledges the National Research Council Research Associateship program. SEA and JDK acknowledge the financial support of ONT and ONR. GAB acknowledges NSF grant EAR-9316432. Computational time was supplied by the Jet Propulsion Laboratory, Pasadena CA.|
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|Deposited By:||Jason Perez|
|Deposited On:||17 Sep 2012 23:12|
|Last Modified:||17 Sep 2012 23:12|
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