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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Investigations of Zintl Anions Analogous to Ozone
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Theoretical Investigations of Zintl Anions Analogous to Ozone

机译：与臭氧类似的Zintl阴离子的理论研究

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摘要

Structural features of several species based on Sb_3 as a nuclear unit are investigated by ab initio analysis. In particular, the applicability of the Zintl-Klemm-Busmann (ZKB) principle on alkali-antimony clusters of the form A_3Sb_3 and A_4Sb_3~+ (A = Na, K, Rb) is examined, which have been detected by mass spectrometric measurements. It is shown that basic properties pertaining to geometry, bonding, and stability of these 18 valence electron units display a clear analogy to the respective features of the isoelectronic ozone molecule. We conclude that A_3Sb_3 represents a case in which the ZKB principle, so far almost exclusively applied to solids and liquids, is valid for the gaseous phase as well. an extension of the ZKB principle, which according to its traditional meaning involves transfer of charge, to spin-transfer processes is proposed. Possible experimental tests regarding the geometries of the species investigated are pointed out.
机译：从头算分析了几种以Sb_3为核单位的物种的结构特征。特别地，研究了Zintl-Klemm-Busmann（ZKB）原理对形式为A_3Sb_3和A_4Sb_3〜+（A = Na，K，Rb）的碱锑簇的适用性，这已通过质谱测量法检测到。结果表明，与这18个价电子单元的几何形状，键合和稳定性有关的基本性质与等电子臭氧分子的各个特征显示出明显的类比。我们得出的结论是，A_3Sb_3代表了一种情况，其中ZKB原理（迄今为止几乎仅适用于固体和液体）对气相同样有效。提出了ZKB原理的扩展，根据其传统含义，它涉及电荷转移，并扩展到自旋转移过程。指出了有关所研究物种的几何形状的可能的实验测试。

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