Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide.
Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide.
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DOI：
10.1063/1.4913638
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发表时间：
2014-12
期刊：
影响因子：
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通讯作者：
B. Suo;Yan-mei Yu;Huixian Han
中科院分区：
文献类型：
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作者：
B. Suo;Yan-mei Yu;Huixian Han
本文采用完全相对论多参考组态相互作用方法计算了IrO基态和低激发态的自旋轨道分量。计算了Ω = 1/2，3/2，5/2和7/2时IrO的基态。计算结果表明，基态为Ω = 1/2，在Λ - S记法中，它与（4）个π（-）态和（2）个Π（-）态高度混合.两个低能级5/2和7/2几乎与基态简并，分别位于234和260 cm（-1）以上。5/2态的平衡键长为1.712 π，谐振频率为903 cm（-1），与实验测量值1.724 π和909 cm（-1）接近，表明5/2态是对实验光谱有贡献的低激发态。此外，根据所获得的激发能和振子强度，对Ω = 5/2和7/2时产生所观察到的跃迁带的电子态进行了归属。
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with (4)Σ(-) and (2)Π states in Λ - S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm(-1) above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm(-1) of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm(-1), which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths.