The X₂XeMoY₂ (X = F, Cl, Br; Y = F, Cl, Br) compounds were investigated at the B3LYP/Aug-cc-pVTZ level of theory. The calculated molecular structures suggested that the Xe and Mo atoms form a double bond, which supported by the molecular orbital (MO) analysis. Our results showed that in the X₂XeMoY₂ molecules, the Xe-Mo bond length is shorter when the electronegativity of X atom is stronger and the electronegativity of Y atom is weaker. Interestingly, an unexpectedly short Mo-Y bond was found in the X₂XeMoY₂ compound, and the MO analysis indicates the three atoms (Y-Mo-Y) form a 3c/4e bond.

中文翻译：

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卤素原子如何影响Xe-Mo双键？X ₂ XeMoY ₂（X = F，Cl，Br; Y = F，Cl，Br）的理论研究

在理论上的B3LYP / Aug-cc-pVTZ水平下研究了X ₂ XeMoY ₂（X = F，Cl，Br; Y = F，Cl，Br）化合物。计算得出的分子结构表明，Xe和Mo原子形成一个双键，并由分子轨道（MO）分析支持。我们的结果表明，在X ₂ XeMoY ₂分子中，X原子的电负性越强，而Y原子的电负性越弱，Xe-Mo键长越短。有趣的是，在X ₂ XeMoY ₂化合物中发现了一个意想不到的短Mo-Y键，MO分析表明这三个原子（Y-Mo-Y）形成3c / 4e键。