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. doi:10.1007/BF00209373. https://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.
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| 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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| Issue or Number: | 8 | ||||||||||
| DOI: | 10.1007/BF00209373 | ||||||||||
| Record Number: | CaltechAUTHORS:20120917-134257247 | ||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20120917-134257247 | ||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
| ID Code: | 34149 | ||||||||||
| Collection: | CaltechAUTHORS | ||||||||||
| Deposited By: | INVALID USER | ||||||||||
| Deposited On: | 17 Sep 2012 23:12 | ||||||||||
| Last Modified: | 09 Nov 2021 23:06 |
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