Published December 1995
| public
Journal Article
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
- Creators
- Kubicki, J. D.
- Apitz, S. E.
-
Blake, G. A.
Chicago
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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.
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.Additional details
- Eprint ID
- 34149
- DOI
- 10.1007/BF00209373
- Resolver ID
- CaltechAUTHORS:20120917-134257247
- National Research Council Research Associateship Program
- ONT
- Office of Naval Research (ONR)
- NSF
- EAR-9316432
- Created
-
2012-09-17Created from EPrint's datestamp field
- Updated
-
2021-11-09Created from EPrint's last_modified field
- Caltech groups
- Division of Geological and Planetary Sciences (GPS)