Analysis reveals the relationship between local spins and covalent bonding in molecules with first-row elements, suggesting implications for chemical theory.
is analyzed directly. Within this framework, the influence of spin multiplicity is explicitly accounted for. The method is applied to a range of molecules containing first-row elements and hydrogen. The analysis reveals that covalent bonding is directly reflected in the exchange of opposite-spin electrons, manifesting as redistributions of the local spin weights. Furthermore, local spin distributions tending toward higher local spin states are associated with increased electron delocalization. Clear connections between local spin distributions, molecular geometry, the hybridization model, and molecular orbital theory are established. This real-space definition establishes a theory-independent, real-space framework in which local spins and chemical bonding can be understood directly from the many-electron wave function.
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Heinz et al. (2026) studied this question.
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