电子亲和性(数据页)
单原子离子
原子物理学
激发态
离子
基态
电子
物理
亲缘关系
相对论量子化学
结合能
自旋(空气动力学)
电子相关
化学
量子力学
分子
热力学
立体化学
作者
Lee A. Cole,John P. Perdew
出处
期刊:Physical review
日期:1982-03-01
卷期号:25 (3): 1265-1271
被引量:171
标识
DOI:10.1103/physreva.25.1265
摘要
The extra-electron binding energies of the ground-state monatomic negative ions with $Z<86$ are calculated using the self-interaction correction (SIC) to the local spin-density approximation (LSD) for exchange and correlation. The results agree reasonably with experiment, and the errors reflect the familiar "interconfigurational energy error" common to LSD and SIC. Some of the rare earths, e.g., Ce and possibly Gd, are predicted to form stable negative ions. In addition we have the following: (1) Relativistic (other than spin-orbit) contributions to the electron affinities are included and discussed. In Au the relativistic effects boost the calculated affinity from 1.5 to 2.5 eV. (2) The doubly negative ions ${\mathrm{O}}^{2\ensuremath{-}}$ and ${\mathrm{Te}}^{2\ensuremath{-}}$ are predicted to have no stable ground state. (3) Electron affinities are calculated for a few excited atomic states. (4) The calculated ground-state densities $n(r)$ of all the neutral atoms and negative ions are monotonically decreasing functions of $r$. (5) Corrections to the random-phase-approximation electron-gas correlation energy are shown to cancel out of SIC calculations for atoms.
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