DOI: 10.1063/1.448593. Electronic structure of FeO and RuO

10.1063/1.448593

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The electronic structure of FeO and RuO is examined using multiconfiguration self-consistent-field (MC-SCF) wave functions that go asymptotically to minimally correlated fragment atoms. Core electrons are eliminated by the use of relativistic effective potentials (REP) which also are used to calculate the spin-orbit coupling constant for the 5Δ, 5Π, and 5Φ states. The electronic structure of the FeO and RuO 5Δ states is described in terms of interacting singly charged ions, M+ and O−, which are bound primarily by a strong sigma bond. The natural orbitals are determined and evaluated in detail. The characteristics of these orbitals are used to hypothesize an aufbau for the ground states of most of the first and second row transition metal oxides. In addition to the 5Δ states, the 5Σ+, 5Π, 5Φ, 5Σ−, 5Γ, 7Σ+, 7Π, 7Φ, 3Δ, 3Σ+, 3Π, and 3Φ states were also studied. FeH and RuH 6Δ, 4Δ, and 4Φ states were also examined to evaluate the basis set.

Bibliography

Krauss, M., & Stevens, W. J. (1985). Electronic structure of FeO and RuO. The Journal of Chemical Physics, 82(12), 5584â5596.

Authors 2

M. Krauss (first)
W. J. Stevens (additional)

References 37 Referenced 123

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 10:24 p.m.)
Indexed	1 month, 1 week ago (July 26, 2025, 4:43 a.m.)
Issued	40 years, 2 months ago (June 15, 1985)
Published	40 years, 2 months ago (June 15, 1985)
Published Print	40 years, 2 months ago (June 15, 1985)

Funders 0

None

BibTeX

@article{Krauss_1985, title={Electronic structure of FeO and RuO}, volume={82}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.448593}, DOI={10.1063/1.448593}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Krauss, M. and Stevens, W. J.}, year={1985}, month=jun, pages={5584–5596} }

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