We report the results of multi-reference configuration interaction calculations of the electronic and geometric structures of the $\stackrel{}{\mathrm{X}}$²Σ⁺, $\stackrel{}{\text{B}}$²Σ⁺, òΠ_i, òΠ_r & 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 $\pi$ system for all states. There are 4 $\pi$ electrons in the $\stackrel{}{\mathrm{X}}$²Σ⁺, $\stackrel{}{\text{B}}$²Σ⁺, òΠ_r & ²Δ states and 3 in the òΠ_i. The atomic orbital composition in the 4$\pi$ states is remarkably similar, the average being $75\%\left|2p_{\pi }\right.〉+21\%\left|d_{\pi }\right.〉+4\%\left|p_{\pi }\right.〉$ while in the 3$\pi$ state we have $88\%\left|2p_{\pi }\right.〉+10\%\left|d_{\pi }\right.〉+2\%\left|p_{\pi }\right.〉$.

中文翻译：

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ScNH和YNH分子的电子结构和键合

我们报告了电子和几何结构的多参考配置相互作用计算的结果 $\stackrel{}{\mathrm{X}}$² Σ ⁺，$\stackrel{}{\text{乙}}$² Σ ⁺，A ² Π_我，A ² Π _{- [R} ＆² Δ的过渡金属酰亚胺，ScNH和YNH的状态，并与现有的实验数据进行比较。金属通过双键在NH基团上键合$\pi$所有州的系统。有4个$\pi$ 电子中的 $\stackrel{}{\mathrm{X}}$² Σ ⁺，$\stackrel{}{\text{乙}}$² Σ ⁺，A ² Π _{- [R} ＆² Δ状态和3在A ² Π_我。4中的原子轨道组成$\pi$ 状态非常相似，平均 $75％\left|2p_{\pi }\right.〉+21％\left|d_{\pi }\right.〉+4％\left|p_{\pi }\right.〉$ 而在3$\pi$ 说我们有 $88％\left|2p_{\pi }\right.〉+10％\left|d_{\pi }\right.〉+2％\left|p_{\pi }\right.〉$。