二电子分子键的再认识：从玻尔轨道到双中心轨道
The two electron molecular bond revisited: from Bohr orbits to two-center orbitals
摘要：
在这篇评论中，我们首先讨论玻尔的1913年分子模型的扩展，并表明它对应于大D限制的尺寸标度（D标度）分析，由Herschbach和同事开发。在对双电子问题的单独但协同的方法中，我们总结了在构建描述双电子键的分析模型方面的最新进展。这里的重点不是最大限度地达到数值精度，而是超越教科书的准确性，如物理见解所告知的。我们演示了如何相互作用的尖点条件，渐近条件，电子相关性，配置相互作用，和确切的一个电子两中心轨道，可以产生接近化学精度的能量结果。更传统的计算方法，如Hartree-Fock，也给出了评论。通过Hylleraas型函数包含电子相关是众所周知的重要，但难以实现两个以上的电子。D标度玻尔模型的使用提供了以非传统方式获得电子相关能的诱人可能性。
英文摘要：
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic approach to the two-electron problem, we summarize recent advances in constructing analytical models for describing the two-electron bond. The emphasis here is not maximally attainable numerical accuracy, but beyond textbook accuracy as informed by physical insights. We demonstrate how the interplay of the cusp condition, the asymptotic condition, the electron-correlation, configuration interaction, and the exact one electron two-center orbitals, can produce energy results approaching chemical accuracy. Reviews of more traditional calculational approaches, such as Hartree-Fock, are also given. The inclusion of electron correlation via Hylleraas type functions is well known to be important, but difficult to implement for more than two electrons. The use of the D-scaled Bohr model offers the tantalizing possibility of obtaining electron correlation energy in a non-traditional way.
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