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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bending Ternary Dihalides
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Bending Ternary Dihalides

机译：弯曲三元二卤化物

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摘要

The bonding preferences in the mixed dihalides (MXY) of groups 2 and 12 metals, including the extent of any anomalous bending, are assessed and established. The deviation from linearity in group 2 metal binary dihalides is well-known, runs contrary to simple bonding models, and is believed to be decisive for structural preferences in the extended solids. Yet the bonding in the ternary, MXY, molecules has not been investigated systematically until now. The structure and bonding in these ternary systems (and, for completeness, the binary cases as well) are determined herein at high levels of theory. A softness criterion formulated by Szentpaly and Schwerdtfeger, and tested initially on binary dihalides with predictions for mixed systems, is confirmed to apply broadly for binary and ternary species of the group 2 and 12 metals. For each M, a function of the form E(Theta) = Ae(-k Theta) is shown to predict the barriers to linearization for all of the bent molecules. The extended solids of some of the ternary dihalides are of interest for their optical properties. The bonding in the molecular (MXY) units may offer we think some new perspectives from which to rationalize the bonding preferences in those crystal structures.
机译：评估并建立了基团2和12金属（包括任何异常弯曲程度）的混合二卤化物（MXY）中的粘合偏好。 2组金属二元二卤化物中线性度的偏差是众所周知的，与简单的粘合模型相反，被认为是在延伸固体中的结构偏好的决定性。然而，Ternary，MXY的粘合到现在尚未得到系统化。这些三元系统中的结构和粘合（以及完整性，二元案例也是如此）在本文中以高级别确定。通过Szentpaly和SchwerdtFeger配制的柔软性标准，并最初在具有用于混合系统的预测的二元二卤化物上测试，以广泛适用于第2和12项金属的二元和三元种类。对于每个M，显示E形式E（Theta）= Ae（-kθ）的功能，以预测所有弯曲分子的线性化的障碍。一些三元二卤化物的延长固体对其光学性质感兴趣。分子（MXY）单元中的粘合可以提供我们认为一些新的视角，从中可以在那些晶体结构中合理化粘合偏好。

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