6-31G* basis set for atoms K through Zn

Vitaly A. Rassolov, John A. Pople, Mark A Ratner, Theresa L. Windus

Research output: Contribution to journalArticle

1212 Citations (Scopus)

Abstract

Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. They use 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 and 5p for atoms K and Ca, and 4s, 4p, and 3d for atoms Sc through Zn. A 6-31G* set is formed by adding a single set of Gaussian polarization functions to the 6-31G set. They are Cartesian d-functions for atoms K and Ca, and Cartesian f-functions for atoms Sc through Zn. Comparison with experimental data shows relatively good agreement with bond lengths and angles for representative vapor-phase metal complexes.

Original languageEnglish
Pages (from-to)1223-1229
Number of pages7
JournalJournal of Chemical Physics
Volume109
Issue number4
DOIs
Publication statusPublished - 1998

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Atoms
atoms
valence
orbitals
Coordination Complexes
Bond length
contraction
Vapors
Polarization
vapor phases
polarization
metals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Rassolov, V. A., Pople, J. A., Ratner, M. A., & Windus, T. L. (1998). 6-31G* basis set for atoms K through Zn. Journal of Chemical Physics, 109(4), 1223-1229. https://doi.org/10.1063/1.476673

6-31G* basis set for atoms K through Zn. / Rassolov, Vitaly A.; Pople, John A.; Ratner, Mark A; Windus, Theresa L.

In: Journal of Chemical Physics, Vol. 109, No. 4, 1998, p. 1223-1229.

Research output: Contribution to journalArticle

Rassolov, VA, Pople, JA, Ratner, MA & Windus, TL 1998, '6-31G* basis set for atoms K through Zn', Journal of Chemical Physics, vol. 109, no. 4, pp. 1223-1229. https://doi.org/10.1063/1.476673
Rassolov, Vitaly A. ; Pople, John A. ; Ratner, Mark A ; Windus, Theresa L. / 6-31G* basis set for atoms K through Zn. In: Journal of Chemical Physics. 1998 ; Vol. 109, No. 4. pp. 1223-1229.
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