In:
The Journal of Chemical Physics, AIP Publishing, Vol. 109, No. 4 ( 1998-07-22), p. 1223-1229
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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1998
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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