A localized bond orbital analysis of the bonding in dioxygen and related species provides a unique fundamental insight into its bonding characteristics. It reveals the coalescence of the molecular orbital and valence bond/Lewis approaches and clearly demonstrates that the often stated inability of valence bond theory to describe the bonding of O₂ is a myth. The analysis indicates that the σ-bond strength of ³O₂ is not weak as previously believed and accounts for much of its enhanced stability compared with hydroperoxyl. We attribute the stability and persistence of ³O₂ to a combination of this attribute and favorable maximization of exchange coupling between the valence electrons.

中文翻译：

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O ₂键的局部键轨道分析

对双氧键和相关物种的键合进行的局部键轨道分析为键合特性提供了独特的基础知识。它揭示了分子轨道与价键/刘易斯方法的结合，并清楚地证明了常说的价键理论无法描述O ₂的键合是一个神话。分析表明，³ O ₂的σ结合强度并不弱，正如先前所认为的，并且与氢过氧基相比，具有很大的增强稳定性。我们将³ O ₂的稳定性和持久性归因于该属性和价电子之间交换耦合的最大化。