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采用分子轨道从头计算方法，研究了NFCl自由基的基态（X2A″）和激发态（12A′，22A′）．得到了它们的平衡构型和谐振频率．计算确认了第一激发态（12A′）．研究表明第一激发态的平衡构型是弯曲构型，而非前人建议的线形构型．实验观察到的位于300－400nm的吸收谱带归属于12A′←X2A″跃迁．
The ground state (X2A ") and excited states (12A ’, 22A’) of NFCl radical have been studied by ab initio molecular orbital calculations. Their equilibrium configurations and resonant frequencies have been obtained. The first excited state (12A ’ The study shows that the equilibrium configuration of the first excited state is a curved configuration rather than the linear configuration suggested by the predecessor.The observed absorption band at 300-400 nm is attributed to the 12A ’← X2A transition.