1. Ab initio study of small gallium phosphate clusters
- Author
-
Vladimir V. Murashov
- Subjects
Berlinite ,Chemistry ,Ab initio ,General Physics and Astronomy ,Infrared spectroscopy ,Gallium phosphate ,Molecular dynamics ,chemistry.chemical_compound ,Computational chemistry ,Ab initio quantum chemistry methods ,Potential energy surface ,Physical chemistry ,Physical and Theoretical Chemistry ,Basis set - Abstract
Ab initio calculations have been performed on gallium phosphate clusters: Ga(OH) 4 − , P(OH) 4 + , (HO) 3 GaOP(OH) 3 and Ga 2 P 2 O 4 )(OH) 8 . The influences of the basis set and the level of theory on predicted configurations of the clusters are discussed. Calculated IR spectra have been analyzed and compared with experimental ones. The potential energy surface for the GaO interaction has been used to derive force-field parameters. The latter were applied in the molecular dynamics simulation of the berlinite and low-cristobalite modifications of GaPO 4 .
- Published
- 1995