ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.448593
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