Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states converging on A 2Πu

Table 8. Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states converging on A 2Πu. The quantum defect is given relative to the A2Πu state of N_2^+, the term in the parentheses gives the Rydberg electron symmetry. States given with full spectroscopic notation have been characterized previously and appear also in table 2. Abstract Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different ab initio procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular R-matrix method. Such calculations are used to characterize all the Rydberg states of N2 with n ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A 2Πu 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 8. A2Πu 状态收敛的里德堡态的平衡结合能（电子伏特）、平衡位置（埃）以及量子缺陷。量子缺陷相对于 N2^+ 的 A2Πu 状态给出，括号内的术语表示里德堡电子的对称性。采用完整光谱学符号给出的态已在前述研究中被表征，并出现在表 2 中。摘要：通过三种不同的初始态方法计算了分子氮电子激发态的势能曲线。其中最全面的方法涉及使用散射计算，该计算在负能量下通过 UK 分子 R 矩阵法进行。此类计算用于表征 N2 中所有 n ≤ 6 且 ℓ ≤ 4 的里德堡态，以及许多更高能态，包括与 N2^+ 的第一激发态 A 2Πu 相关的一些里德堡态。其中许多态是前所未知的。这些计算在密集的核间距网格上进行，允许详细地映射出系统中的多个避免交叉。与先前可用的 N2 激发态数据进行了广泛的比较。