DOI: 10.1063/1.1676685. Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

10.1063/1.1676685

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The representation of polarization functions for the first row atoms and hydrogen is investigated by means of Hartree—Fock calculations on the water and nitrogen molecules. It is found that a two-term Gaussian expansion is required to adequately represent the 3d polarization functions of the first row atoms, whereas for the 2p polarization functions of hydrogen, a single Gaussian function is sufficient. The interaction of oxygen and hydrogen polarization functions in the water molecule is briefly discussed.

Bibliography

Dunning, Thom. H. (1971). Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen. The Journal of Chemical Physics, 55(8), 3958â3966.

Authors 1

Thom. H. Dunning (first)

References 21 Referenced 342

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 5:07 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 4:17 a.m.)
Indexed	1 month, 2 weeks ago (July 2, 2025, 1:12 p.m.)
Issued	53 years, 10 months ago (Oct. 15, 1971)
Published	53 years, 10 months ago (Oct. 15, 1971)
Published Print	53 years, 10 months ago (Oct. 15, 1971)

Funders 0

None

BibTeX

@article{Dunning_1971, title={Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen}, volume={55}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1676685}, DOI={10.1063/1.1676685}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dunning, Thom. H.}, year={1971}, month=oct, pages={3958–3966} }

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