相关实验视频
Updated: Jun 17, 2025

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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
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一个分子基电子状态,占有5g旋转子-超重 (E125) F分子
Kirk A Peterson1, Gulzari L Malli2
1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA.
The Journal of chemical physics
|August 8, 2024
概括
相对论计算显示,超重元素E125与形成离子键,具有8p电子捐赠. 这项研究确定了E125的电离能及其结合特性.
科学领域:
- 理论化学 理论化学
- 量子化学 是一个量子化学.
- 超重的元素 超重的元素
背景情况:
- 超重元素 (SHEs) 由于相对论效应而表现出独特的化学特性.
- 了解SHE化合物的电子结构和结合对于扩展周期表至关重要.
研究的目的:
- 使用相对论计算,研究超重 (E125) F分子的电子基态和结合.
- 要确定中性E125原子的电离能.
- 为了比较E125和 (E125) F. 的相对论和非相对论预测.
主要方法:
- 完全相对论的4个组成部分的合集群单个和双重与扰动三重的[CCSD(T) ]计算.
- 迪拉克-库伦 (DC) 哈密尔顿和大高斯基数组被使用.
- 穆利肯人口分析和与非相对论计算进行比较.
主要成果:
- (E125) F的基本状态具有[Og]8s25g16f3配置, Ω = 6状态,表明E125向F的显著电子捐赠.
- 该分子主要是离子 (+0.79电荷在E125) 具有单个西格玛键.
- 计算出的 (E125) F 的解离能是 7.02 eV.
- 确定E125的电离能为4.70 eV,与非相对论预测的3.4 eV显著不同.
结论:
- 相对论效应对于准确描述 (E125) F. 的电子结构和结合至关重要.
- (E125) F中的结合主要是离子,E125的8p电子起着关键作用.
- 相对论稳定了 (E125) F分子中的结合.
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