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The partial potential energy surface of the I+HI→IH+I reaction involving the translational and vibrational motions has been constructed at the QCISD(T)//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90—120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI~- measured by Neumark.
The partial potential energy surface of the I + HI → IH + I reaction involving the translational and vibrational motions has been constructed at the QCISD (T) // MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surfaces are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI ~ - measured by Neumark.