双价原子的简单组态相互作用理论

详细分析一种简单的非变分式的组态相互作用理论,用于研究双价原子系统。用这种理论精确求解该系统的多组态状态波函数及其相应的能量本征值,并定量地分析组态之间的相互作用,它反映了电子之间的交换作用和相关作用.使用一组由B-spline构成的近乎完全的有限基函数,可以有效地考虑到被限制在有限体积内的正能量单电子轨道对连续区所作的贡献。具体计算典型的双价原子-Be原子,所得结果和实验数据相比较,符合得很好.

A SIMPLE CONFIGURATION-INTERACTION THEORY IN DIVALENT ATOMS

A simple non-variational configuration-interaction theory is presented for the divalent atomic system with two electrons outside a closed shell core, such as an alkaline earth atom and its corresponding isoelectronic sequence. The theory is used for exact solution of the multiconfiguration state wave function and its corresponding energy eigenvalue in the system, and for quantitative analysis of configuration interaction which reflects the exchange and correlative interaction between electron-electron. Discussion focuses on the use of a nearly complete finite basis set construeted from B-spline which is capable of taking into account effectively the continum contribution from positive-energy one-electron orbitals confined in a finite volume. Numerical example is for Be atom of the divalent atomic system and the obtained result conforms excellently with experiment.