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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » 其他 » 想请教一下关于自选多重度守恒的概念
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雾溪之魅

银虫 (小有名气)

[求助] 想请教一下关于自选多重度守恒的概念

什么是spin exciting呢？这段话应该怎么理解，是什么个意思呢？非常感谢高手的帮助，期待你们的交流。这段话如下：Molecular oxygen is spin triplet in its ground state, and the lowest two unfilled orbitals are a pair of minority orbitals that
are antibonding in nature. The most likely reaction product with small aluminum clusters is AlO2-, which has a spin singlet ground state, although larger sizes are likely to produce small Aln- and neutral oxides. Furthermore, reactivity requires the
filling of the minority LUMOs in 3O2. The filling of theseorbitals may be thought of as a spin multiplicity 3-1 excitation of the oxygen half of the complex and could be facilitated by spin orbit coupling. However, aluminum and oxygen have
negligible spin orbit effects such that reactions should follow the Wigner Witmer rules of spin conservation.Therefore, the reaction has to conserve the overall spin of the system. For clusters with an odd number of electrons, the spin of the extra
electron could align opposite to the majority spin electrons ofthe 3O2 molecule, and the spin conservation does not require
any spin excitation of the metal counterpart. The situation is
different for clusters with an even number of electrons since
the decrease in the spin multiplicity of the oxygen half of the
reacting cluster has to follow the spin excitation of the remaining
portion to conserve the total spin. Consequently, the ability of3O2
the cluster to become spin excited to accommodate the triplet
spin of oxygen must play a role in reactivity.
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