Abstract
We report the results of multi-reference configuration interaction calculations of the electronic and geometric structures of the X2Σ+, B2Σ+, Ã2Πi, Ã2Πr &2Δ states of the transition metal imides, ScNH and YNH, and compare with the available experimental data. The metal is bonded to the NH group by a double bond in the π system for all states. There are 4 π electrons in the X2Σ+, B2Σ+, Ã2Πr &2Δ states and 3 in the Ã2Πi. The atomic orbital composition in the 4π states is remarkably similar, the average being 75%2pπ+21%dπ+4%pπ while in the 3π state we have 88%2pπ+10%dπ+2%pπ.
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