电离子辐射的同电子理论
1The Fritz Haber Research Center, Institute of Chemistry, The Hebrew University of Jerusalem , Jerusalem 91904, Israel.
Journal of the American Chemical Society
|October 4, 2017
概括
这项研究提出了使用原子和轨道半径计算离子半径的新定量方法. 这种方法准确地复制实验有效的离子半径,为这些关键化学值提供理论基础.
科学领域:
- 物理化学
- 固态物理
- 地质化学
- 生物物理
背景情况:
- 离子半径是各种科学领域的基础.
- 现有的汇编缺乏明确的理论基础和量化推导.
- 实验性离子半径的理论基础尚未得到充分理解.
研究的目的:
- 开发一种计算离子半径的定量方法.
- 为了解离子半径建立一个理论框架.
- 提供一种预测阴离子属性的方法.
主要方法:
- 外 (共价) 和内 (封闭外) 半径的负荷加权平均值.
- 使用实验性原子半径和修改后的斯莱特理论.
- 从电离能计算选 (S) 和有效主要量子数 (n*).
主要成果:
- 成功复制了实验中的Shannon-Prewitt有效离子半径 (协调号 6).
- 达到0.025 Å的平均绝对偏差,与实验准确度相比较.
- 证明了离子半径的定量导出.
结论:
- 开发的方法为离子半径计算提供了坚实的理论基础.
- 量化方法提供了高准确度,匹配实验数据.
- 建议使用类似的原理计算其他阴离子性质.
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