Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of m ^1Delta and m ^1Phi symmetry

<b>Table 4.</b> Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of \rm ^1\Delta and \rm ^1\Phi symmetry. <strong>Abstract</strong> Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different <em>ab initio</em> procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular <em>R</em>-matrix method. Such calculations are used to characterize all the Rydberg states of N₂ with <em>n</em> ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A ²Π_u state of N_2^+. Many of these states are previously unknown. The calculations are performed at a dense grid of internuclear separations allowing the many avoided crossings present in the system to be mapped out in detail. Extensive comparisons are made with the previously available data for excited states of N₂.

表4. ^1Δ和^1Φ对称性的里德堡态（Rydberg state）的平衡结合能（单位：电子伏特，eV）、平衡位置（单位：埃，Å）以及量子亏损。**摘要**：采用三种不同的从头算（ab initio）方法计算了分子氮的电子激发态势能曲线。其中最全面的计算借助英国分子R矩阵（R-matrix）方法，在负能域开展散射计算。通过此类计算，我们对n≤6、ℓ≤4的所有N₂里德堡态，以及包括与N₂⁺第一激发态A²Π_u相关的部分里德堡态在内的诸多高激发态进行了表征，其中多数态此前未见报道。本次计算在密集的核间距网格上完成，得以详细绘制出体系中存在的诸多避免交叉现象。我们还将计算结果与此前已有的N₂激发态相关数据进行了广泛比对。