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周期表元素的电子外通过局部轨道定位器可视化:分析原子的结构和特性
Andrei V Afonin1, Valentin A Semenov1, Alexander V Vashchenko1
1A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of Russian Academy of Sciences, 1 Favorsky St., Irkutsk 664033, Russian Federation.
Inorganic chemistry
|July 31, 2025
概括
电子外拓揭示了原子属性和反应性. 使用临界点参数,纠正保林级和可视化相对论效应来得出新的电子负性值.
科学领域:
- 量子化学 是一个量子化学.
- 原子物理 原子物理
- 计算化学的计算化学
背景情况:
- 了解电子外的行为对于预测原子性质至关重要.
- 分析原子属性的现有方法在可视化外动态方面存在局限性.
研究的目的:
- 使用拓参数可视化118个元素的所有电子外.
- 建立原子属性和拓描述符之间的关系.
- 为了完善电子阴性度量表,并可视化相对论效应.
主要方法:
- 在局部轨道定位器函数拓中使用 (3,-3) 关键点的参数.
- 分析这些拓参数与原子性质 (大小,电离能,电负性) 之间的相关性.
- 根据衍生的描述符对电子负性度量表进行排名和校正.
主要成果:
- 证明了电子外的持续压缩,原子数 (Z) 的增加.
- 建立了外拓参数和原子性质之间的直接联系.
- 提供了一种用于可视化相对论和兰化物/动化物收缩效应的新方法.
结论:
- (3,-3) 临界点为分析分子中的原子反应性和局部性质提供了强大的工具.
- 导出的电子阴性值提供了更准确的尺度,特别是对于sp,d和f块元素.
- 对电子的拓分析使复杂量子现象的数字可视化成为可能.
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