论文标题
氢分子中交换能量的远程渐近造
Long-range asymptotics of exchange energy in the hydrogen molecule
论文作者
论文摘要
事实证明，在氢分子中的Gerade和Ungerade状态之间的分裂$ΔE$在数值的计算中非常困难，而在较大的内部内部距离$ r $ r $中非常困难，而已知结果稀疏且高度不准确。另一方面，关于其渐近学的文献中存在矛盾的分析结果。在这项工作中，我们使用明确相关的指数函数开发了一种灵活，有效的数值方法，并证明了高达57.5 au的核次内距离的高度准确的交换能。这种方法可能会在原子间相互作用的计算中找到进一步的应用。特别是，我们的结果支持渐近学形式的$Δe\ sim r^{5/2} e^{ - 2r} $，但领先的系数为$ 2 \，n n n from nathyted ver的值。
The exchange energy, i.e. the splitting $ΔE$ between gerade and ungerade states in the hydrogen molecule has proven very difficult in numerical calculation at large internuclear distances $R$, while known results are sparse and highly inaccurate. On the other hand, there are conflicting analytical results in the literature concerning its asymptotics. In this work we develop a flexible and efficient numerical approach using explicitly correlated exponential functions and demonstrate highly accurate exchange energies for internuclear distances as large as 57.5 au. This approach may find further applications in calculations of inter-atomic interactions. In particular, our results support the asymptotics form $ΔE \sim R^{5/2}e^{-2R}$, but with the leading coefficient being $2\,σ$ away from the analytically derived value.
