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在QCISD(T)-赝势法水平上构造了I+HI→IH+I反应体系的偏分势能面,其中包括了最低能量反应途径及附加在其上的振动能级曲线,用该偏分势能面很好地解释了I+HI→IH+I反应散射共振态的形成机理,其散射共振态可指认为Feshbach型;采用一维方势阱模型,计算了I+HI(v=0)→IH(v′=0)+I反应散射共振宽度及寿命,较好地解释了Neumark等人的IHI-负离子光分离光谱实验结果．
The partial potential energy surface of I + HI → IH + I reaction system was constructed on the QCISD (T) - pseudopotential level, including the lowest energy reaction path and the vibration level curve attached to it. The potential energy surface well explains the formation mechanism of the scattering state of I + HI → IH + I reaction, and the scattering resonance state can be regarded as Feshbach type. The one-dimensional square well model is used to calculate I + HI (v = 0) → IH (v ’= 0) + I resonance scattering resonance width and life span, a good explanation of the Neumark et al IHI-anion optical separation experiment results.