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有没有平面四坐标的原子? 重新审视一个理论预测

Joonghan Kim¹, Eunji Park¹, Jeongmin Park¹

¹Department of Chemistry, The Catholic University of Korea, Bucheon 14662, Republic of Korea.

The journal of physical chemistry. A

|July 11, 2023

概括

这项研究重新检查了平面四坐标 (ptF) 原子. 计算显示,拟议的 ptF 结构是过渡状态,而不是稳定的最低能量状态,这挑战了之前的发现.

科学领域:

无机化学无机化学
计算化学的计算化学
量子化学是一个量子化学.

背景情况:

最近的研究提出了平面四坐标原子 (ptF) 的存在.
这些建议是基于高级别的初始计算.

研究的目的:

严格重新检查平面四坐标 (ptF) 原子的存在.
为了研究在各种阴离子复合体中提出的 ptF 结构的稳定性.

主要方法:

高层次的初始方法,包括合集群单双和带有扰动三重的双双 (CCSD(T)).
使用大型基数组进行精确的电子结构计算.
使用密度函数理论 (DFT) 来评估潜在的差异.

主要成果:

FIn4+,FTl4+,FGaIn3+,FIn2Tl2+,FIn3Tl+和FInTl3+的平面结构被确定为过渡状态,而不是最小能量状态.
发现密度函数理论 (DFT) 过高估计了腔体大小,导致对 ptF 原子的错误结论.
对非平面结构的偏好并未归因于伪 Jahn-Teller 效应,旋转轨道合并没有改变研究结果.

结论:

在研究的离子体中存在平面四坐标 (ptF) 原子的存在并未得到准确的计算方法的支持.
精确的理论研究表明,在典型条件下,ptF原子不太可能存在.
13 组元素形成一个足够大的空洞可能允许 ptF 原子的存在.

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