6‐31G* basis set for third‐row atoms

Journal of Computational Chemistry - Tập 22 Số 9 - Trang 976-984 - 2001
Vitaly A. Rassolov1, Mark A. Ratner2, John A. Pople1, Paul C. Redfern3, Larry A. Curtiss3
1Northwestern University
2Department of Chemistry, Northwestern University, Evanston, Illinois 60208.
3Chemistry and Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439

Tóm tắt

AbstractMedium 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. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 976–984, 2001

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Thông tin xuất bản

Journal of Computational Chemistry

Tập 22 Số 9

976-984

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