DOI: 10.1063/1.450689. A b i n i t i o relativistic effective potentials with spin-orbit operators. II. K through Kr

A b i n i t i o relativistic effective potentials with spin-orbit operators. II. K through Kr

10.1063/1.450689

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A refined version of the ‘‘shape consistent’’ effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin-orbit operators for the atoms K through Kr. Particular attention was given to the partitioning of the core and valence space, and where appropriate more than one set of potentials is provided. These are tabulated in analytic form. Gaussian basis sets with expansion coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was determined by comparing computed atomic excitation energies with accurate all-electron relativistic values. In all cases the maximum error was found to be less than 0.1 eV. The reliability of the spin-orbit operators was also considered.

Bibliography

Hurley, M. M., Pacios, L. F., Christiansen, P. A., Ross, R. B., & Ermler, W. C. (1986). A bâi n i t i o relativistic effective potentials with spin-orbit operators. II. K through Kr. The Journal of Chemical Physics, 84(12), 6840â6853.

Authors 5

M. M. Hurley (first)
Luis Fernandez Pacios (additional)
P. A. Christiansen (additional)
R. B. Ross (additional)
W. C. Ermler (additional)

References 17 Referenced 591

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10.1063/1.448800 / J. Chem. Phys. (1985)
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10.1364/JOSA.66.001010 / J. Opt. Soc. Am. (1976)
10.1063/1.442621 / J. Chem. Phys. (1981)
10.1016/0010-4655(75)90054-5 / Comput. Phys. Commun. (1975)
{'key': '2024021003340385800_r8', 'first-page': '70', 'volume': '81', 'year': '1991', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1991)
10.1063/1.432900 / J. Chem. Phys. (1976)
10.1063/1.1673095 / J. Chem. Phys. (1970)
10.1063/1.433731 / J. Chem. Phys. (1977)
{'key': '2024021003340385800_r12'}
{'key': '2024021003340385800_r13'}
10.1063/1.450261 / J. Chem. Phys. (1986)
10.1063/1.447083 / J. Chem. Phys. (1984)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:52 p.m.)
Indexed	5 days, 1 hour ago (Aug. 23, 2025, 12:58 a.m.)
Issued	39 years, 2 months ago (June 15, 1986)
Published	39 years, 2 months ago (June 15, 1986)
Published Print	39 years, 2 months ago (June 15, 1986)

Funders 0

None

BibTeX

@article{Hurley_1986, title={A b i n i t i o relativistic effective potentials with spin-orbit operators. II. K through Kr}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450689}, DOI={10.1063/1.450689}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hurley, M. M. and Pacios, Luis Fernandez and Christiansen, P. A. and Ross, R. B. and Ermler, W. C.}, year={1986}, month=jun, pages={6840–6853} }

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