内面阴离子的原子和离子的光离子化

V. K. Dolmatov, L. V. Chernysheva, V. G. Yarzhemsky
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引用次数: 0

摘要

我们研究了中性原子($A$)或其阳离子($A^+$)的光离子化截面($\sigma_{n\ell}$)的两种定性不同的近似计算结果之间的相互联系,这些原子或阳离子被集中封闭在富勒烯-阴离子外壳($C_{N}^{q}$)内,其中$q$代表外壳上过量的负电荷。其中一种近似方法在以前的研究中经常使用,它通过类比带电金属球,假定整个富勒烯外壳上的过量负电荷分布均匀。另一种近似方法以前未在文献中讨论过,它考虑了外壳上多余电子的量子态,由其量子数的特定 $n$ 和 $\ell$ 值决定。因此,我们发现$C_{N}^{q}$阴离子内被封装原子或阳离子的光电离受富勒烯外壳上多余电子的量子态影响极小。此外,我们还证明了上述影响会随着富勒烯外壳尺寸的增大而进一步减小。至少在以下假设条件下,所有这些都是正确的:封闭原子或阳离子是紧凑的,即其电子密度主要保持在自身内部,而不是被吸引到富勒烯外壳中。哈特里-福克(Hartree-Fock)计算结合富勒烯外壳的流行模型得出了这一惊人的发现。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Photoionization of atoms and ions from endohedral anions
We study the interconnection between the results of two qualitatively different approximate calculations of photoionization cross sections, $\sigma_{n\ell}$, for neutral atoms ($A$) or their cations ($A^+$), centrally confined inside a fullerene-anion shell, $C_{N}^{q}$ , where $q$ represents the negative excess charge on the shell. One of the approximations, frequently employed in previous studies, assumes a uniform excess negative charge distribution over the entire fullerene shell, by analogy with a charged metallic sphere. The other approximation, not previously discussed in the literature, considers the quantum states of the excess electrons on the shell, determined by specific $n$ and $\ell$ values of their quantum numbers. Remarkably, both methods yield photoionization cross sections for the encapsulated species that are close to each other. Consequently, we find that the photoionization of the encapsulated atoms or cations inside a $C_{N}^{q}$ anion is minimally influenced by the quantum states of the excess electrons on the fullerene shell. Furthermore, we demonstrate that the aforementioned influence decreases even further with an increasing size of the confining fullerene shell. All this holds true at least under the assumption that the confined atom or cation is compact, i.e., its electron density remains primarily within itself rather than being drawn into the fullerene shell. This remarkable finding results from Hartree-Fock calculations combined with a popular modeling of the fullerene shell, where it is modeled by an attractive spherical annular potential.
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