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首页> 外文期刊>The Journal of Chemical Physics >Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides
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Electronic structures and geometries of the XF3 (X = Cl, Br, I, At) fluorides

机译：XF3（X = Cl，Br，I，At）氟化物的电子结构和几何形状

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The potential energy surfaces of the group 17 XF3 (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C-2v structures are computed for ClF3, BrF3, and IF3, while we predict that an average D-3h structure would be experimentally observed for AtF3. Electron correlation and scalar relativistic effects strongly reduce the energy difference between the D-3h geometry and the C-2v one, along the XF3 series, and in the X = At case, spin-orbit coupling also slightly reduces this energy difference. AtF3 is a borderline system where the D-3h structure becomes a minimum, i.e., the pseudoJahn-Teller effect is inhibited since electron correlation and scalar-relativistic effects create small energy barriers leading to the global C-2v minima, although both types of effects interfere. (C) 2015 AIP Publishing LLC.
机译：使用多构型波函数理论方法首次研究了17 XF3（X = Cl，Br，I，At）氟化物的势能面。与实验一致，计算了ClF3，BrF3和IF3的弯曲T形C-2v结构，而我们预计通过实验观察到AtF3的平均D-3h结构。电子相关性和标量相对论效应沿XF3系列极大地减小了D-3h几何形状与C-2v几何形状之间的能量差，并且在X =的情况下，自旋轨道耦合也略微减小了这种能量差。 AtF3是一个边界系统，其中D-3h结构变为最小，即伪Jahn-Teller效应被抑制，因为电子相关性和标量相对论效应产生了小的能垒，导致了整体C-2v最小值，尽管两种类型的效应干扰。 （C）2015 AIP Publishing LLC。

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