Molecular bonding with scandium: Diatomics ScH, ScO, ScC, and ScN

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Abstract
The spectroscopic and chemical properties of some typical diatomics of scandium are calculated using a nonempirical HF pseudopotential and multireference single-and-double configuration interaction. The potential energy curves of ScO, where the ground state (2∑+) is clearly separated from other low-lying states (2Δ,2Π, and 4Π), are in good agreement with experimental data, and the strong bonding is paralleled with a significant ionic nature. All six lowest states (1∑+,3∑+,1Π,3Π,1Δ, and 3Δ) of ScH dissociating into the ground state atoms have a common bonding orbital and they can only be distinguished from each other by the orbital(s) used by the two nonbonding Sc electrons and their relative spin dispositions. The ScC molecule has about the same stability as ScH with respect to dissociation of the ground state, but the former shows a more complicated bonding nature in its lowest states (2∑+,2Π,2Δ,4∑−,4∑+,4Π, and 4Δ). Highly degenerate bound states 5Δ,5Π, and 3∑− of ScN appear to be the least bonding among the heteronuclear diatomics studied here. The estimated binding energies obtained from these calculations are about 2.0 eV for ScH and ScC, and 1.0 eV for ScN. The different characteristics of the lowest Sc atomic states which are due to different 3d and 4s occupations are analyzed.

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