Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416953 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
Augmented Gaussian basis set of double zeta valence quality plus polarization functions for the atoms Rb and from Y to Xe is presented. It was generated from the all-electron unaugmented set by addition of diffuse functions (s, p, d, and f symmetries) that were optimized for the anion ground states. From this set, density functional theory electric dipole moment and dipole polarizability for a sample of molecules were calculated and compared with theoretical and experimental values available in the literature. Our results give good agreement with experimental and benchmark values.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
P.J.P. de Oliveira, C.L. Barros, F.E. Jorge, A. Canal Neto, M. Campos,