Zamudio-Bayer V, Hirsch K, Langenberg A, Ławicki A, Terasaki A, V Issendorff B, Lau J T
Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Straße 15, 12489 Berlin, Germany.
Cluster Research Laboratory, Toyota Technological Institute, 717-86 Futamata, Ichikawa, Chiba 272-0001, Japan.
J Chem Phys. 2015 Dec 28;143(24):244318. doi: 10.1063/1.4939078.
The (6)Π electronic ground state of the Co2 (+) diatomic molecular cation has been assigned experimentally by x-ray absorption and x-ray magnetic circular dichroism spectroscopy in a cryogenic ion trap. Three candidates, (6)Φ, (8)Φ, and (8)Γ, for the electronic ground state of Fe2 (+) have been identified. These states carry sizable orbital angular momenta that disagree with theoretical predictions from multireference configuration interaction and density functional theory. Our results show that the ground states of neutral and cationic diatomic molecules of 3d transition elements cannot generally be assumed to be connected by a one-electron process.
通过低温离子阱中的X射线吸收和X射线磁圆二色光谱，已对Co2(+)双原子分子阳离子的(6)Π电子基态进行了实验测定。已确定了Fe2(+)电子基态的三个候选态，即(6)Φ、(8)Φ和(8)Γ。这些态具有相当大的轨道角动量，这与多参考组态相互作用和密度泛函理论的理论预测不一致。我们的结果表明，不能一般地假设3d过渡元素的中性和阳离子双原子分子的基态通过单电子过程相连。
