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 |
|---|---|
| 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 |
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Keywords
- Ab initio
- Basis sets
- Hartree-Fock
- Third-row elements
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
6-31G* basis set for third-row atoms. / Rassolov, Vitaly A.; Ratner, Mark A; Pople, John A.; Redfern, Paul C.; Curtiss, Larry A.
In: Journal of Computational Chemistry, Vol. 22, No. 9, 01.01.2001, p. 976-984.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - 6-31G* basis set for third-row atoms
AU - Rassolov, Vitaly A.
AU - Ratner, Mark A
AU - Pople, John A.
AU - Redfern, Paul C.
AU - Curtiss, Larry A.
PY - 2001/1/1
Y1 - 2001/1/1
N2 - 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.
AB - 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.
KW - Ab initio
KW - Basis sets
KW - Hartree-Fock
KW - Third-row elements
UR - http://www.scopus.com/inward/record.url?scp=0035879976&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035879976&partnerID=8YFLogxK
U2 - 10.1002/jcc.1058
DO - 10.1002/jcc.1058
M3 - Article
AN - SCOPUS:0035879976
VL - 22
SP - 976
EP - 984
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 9
ER -