Gottlieb Alex D, Weishäupl Rada M
Wolfgang Pauli Institute, Nordbergstrasse 15, 1090 Vienna, Austria.
Comput Theor Chem. 2013 Mar 1;1007(C):82-89. doi: 10.1016/j.comptc.2012.11.024.
We have performed full configuration interaction computations of the ground states of the molecules Be, BeH, Li, LiH, B, and BH and verified that the core electrons constitute "separated electron pairs." These separated pairs of core electrons have nontrivial structure; the core pair does not simply occupy a single spatial orbital. Our method of establishing the presence of separated electron pairs is direct and conclusive. We do not fit a separated pair model; we work with the wavefunctions of interest directly. To establish that a given group of spin-orbitals contains a quasi-separated pair, we verify by direct computation that the quantum state of the electrons that occupy those spin-orbitals is nearly a pure 2-electron state.
我们对铍（Be）、氢化铍（BeH）、锂（Li）、氢化锂（LiH）、硼（B）和硼氢化氢（BH）分子的基态进行了全组态相互作用计算，并证实了内层电子构成“分离电子对”。这些分离的内层电子对具有非平凡的结构；内层电子对并非简单地占据单个空间轨道。我们确定分离电子对存在的方法直接且具有决定性。我们不拟合分离对模型；而是直接处理感兴趣的波函数。为确定给定的一组自旋轨道包含准分离对，我们通过直接计算验证占据这些自旋轨道的电子的量子态几乎是一个纯双电子态。
