铈二聚体的低能谱
Low-lying energy spectrum of the cerium dimer
摘要：
用价键模型研究了Ce 2的电子结构，其中4f电子位于两个铈原子上.结果表明，最简单的铈化学键的低能谱是由所占据的4f态的特殊性决定的。该模型允许一个分析的解决方案，这是讨论随着数值分析。能谱是4f价键交换、4f库仑排斥和自旋轨道耦合相互作用的结果。计算得到的基态为偶态Ω=Λ ==0能级，最低激发态为奇态Ω=Λ ==0能级和$^{3} 6_5$二重态（Ω= \pm 5，\，Λ= \pm 6，\，\mp 1）.计算的磁化率在高温和低温下表现出不同的行为。在没有自旋-轨道耦合的情况下，基态是${}^3 Σ_g^-$三重态。计算结果与其它多电子计算和实验数据进行了比较。
英文摘要：
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of the occupied 4f states. The model allows for an analytical solution which is discussed along with the numerical analysis. The energy spectrum is a result of the interplay between the 4f valence bond exchange, the 4f Coulomb repulsion and the spin-orbit coupling. The calculated ground state is the even Ω=Λ=Σ=0 level, the lowest excitations situated at 30 K are the odd Ω=Λ=Σ=0 state and the $^{3} 6_5$ doublet (Ω=\pm5,\, Λ=\pm6,\, Σ=\mp1). The calculated magnetic susceptibility displays different behavior at high and low temperatures. In the absence of the spin-orbit coupling the ground state is the ${}^3 Σ_g^-$ triplet. The results are compared with other many-electron calculations and experimental data.
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