NiCO电子能级的自旋非限制X_α—SW法计算

利用自旋非限制X_α-SW法计算了不同状态的NiCO电子能级。结果表明基态是~1∑~+态而不是~3△态。和~3△态相比,~1∑~+态有较强的σ给予作用和π反馈作用。和自由CO配体比较,CO配体的5σ能级位移1π的要大。和实验一致,基态~1∑~+是反磁性的。我们还计算了基态~1∑~+的电荷密度、轨道电离能和跃迁能。

Electronic Energy Levels of NiCO by the Non Restrictive Multiple Scattering X_α Method

The electronic energy levels of NiCO in different states have been calculated by the non-restrictive multiple scattering Xα method. The results show that the ground state is 1∑+ instead of 3Δ predicated by the other results. The 1∑+ state has larger donation and backbonding interaction than that of 1Δ states. The NiCO was determined to be diamagnetic, as has been known before. The electronic density, ionization energy and transition energy of the 1∑+ ground state have also been calculated.