论文标题
在相对论的Fock空间耦合群集理论中，KC中的对角线和非对角性超细结构矩阵元素
Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory
论文作者
论文摘要
四组分相对论空间耦合簇方法用于描述KCS分子低凹电子状态中的磁性超精细相互作用。在有限场合方案中计算了对角和非对角性矩阵元素作为核对间隔$ r $的功能的元素。所得的矩阵元件对超过8Å的分离表现出非常微弱的依赖性，而在基态平衡的附近，分子HFS矩阵元素与原子值的偏差达到15 \％。讨论了计算的HFS耦合对核心相关处理水平的依赖性。
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation $R$ are calculated within the finite-field scheme. The resulting matrix elements exhibit very weak dependence on $R$ for the separations exceeding 8 Å, whereas in the vicinity of the ground-state equilibrium the deviation of molecular HFS matrix elements from the atomic values reaches 15\%. The dependence of the computed HFS couplings on the level of core correlation treatment is discussed.
