Abstract
Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements Ga through Kr. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. A reexamination of the 6-31G* basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6-31G basis for the whole third-row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third-row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d-type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor-phase metal complexes.
Original language | English |
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Pages (from-to) | 976-984 |
Number of pages | 9 |
Journal | Journal of Computational Chemistry |
Volume | 22 |
Issue number | 9 |
DOIs | |
Publication status | Published - Jan 1 2001 |
Keywords
- Ab initio
- Basis sets
- Hartree-Fock
- Third-row elements
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics