DOI: 10.1063/1.1670228. Ground States, Configurations, and Truncated Orbital Bases of the Iron-Series Atoms

Ground States, Configurations, and Truncated Orbital Bases of the Iron-Series Atoms

10.1063/1.1670228

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

This article presents an analysis of several related topics of importance to the orbital theory of electronic states of transition-metal atoms in the framework of the Hartree–Fock approximation. First, it is shown that the principle experimental features of the term separations for these atoms are determined primarily by the Hartree–Fock wavefunction. Within the framework of this one-particle description, it is then demonstrated that subtle competing electrostatic effects are responsible for the well-known inversions of ground-state configurations. Beyond the one-particle description, electron correlation contributions, determined as differences between experimental and Hartree–Fock term separations, are demonstrated to have remarkably systematic trends that enable predictions to be made of term values of stable but unobserved excited states of the ions. Finally, useful small bases that maintain the principal features of the Hartree–Fock description for reliable exploratory SCF calculations on these atoms and their molecules are presented and discussed.

Bibliography

Claydon, C. R., & Carlson, K. D. (1968). Ground States, Configurations, and Truncated Orbital Bases of the Iron-Series Atoms. The Journal of Chemical Physics, 49(3), 1331â1339.

Authors 2

Charles R. Claydon (first)
K. Douglas Carlson (additional)

References 38 Referenced 23

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 11:01 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 3:51 a.m.)
Issued	57 years, 1 month ago (Aug. 1, 1968)
Published	57 years, 1 month ago (Aug. 1, 1968)
Published Print	57 years, 1 month ago (Aug. 1, 1968)

Funders 0

None

BibTeX

@article{Claydon_1968, title={Ground States, Configurations, and Truncated Orbital Bases of the Iron-Series Atoms}, volume={49}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1670228}, DOI={10.1063/1.1670228}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Claydon, Charles R. and Carlson, K. Douglas}, year={1968}, month=aug, pages={1331–1339} }

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