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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

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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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1007/BF00209373DOIUNSPECIFIED
http://www.springerlink.com/content/p6341p88316h3041/PublisherUNSPECIFIED
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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Funding AgencyGrant Number
National Research Council Research Associateship ProgramUNSPECIFIED
ONTUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
NSFEAR-9316432
Record Number:CaltechAUTHORS:20120917-134257247
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120917-134257247
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ID Code:34149
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:17 Sep 2012 23:12
Last Modified:17 Sep 2012 23:12

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