Abstract
In spin-unrestricted Hartree–Fock (UHF) wavefunctions for doublet radicals, the highest occupied molecular orbital (HOMO) of α-orbitals usually corresponds to the radical orbital which is occupied by an unpaired electron. Occasionally, however, the α-HOMO fails to identify the radical orbital while the lowest unoccupied molecular orbital (LUMO) of β-orbitals indicates the radical orbital correctly. In this work, we have examined the applicability of the handy way to identify the radical orbital with the α-HOMO or the β-LUMO of UHF wavefunctions. The electronic states of doublet radicals are analyzed as hole and particle states of adequate closed-shell vacuums based on the frozen-orbital approximation. The UHF wavefunctions of NH 2 ( 2B 2), BH 2 ( 2A 1), and their isoelectronic species are calculated as illustrative examples.
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