CRCU

Chemical Research in Chinese Universities ›› 2005, Vol. 21 ›› Issue (5): 569-572.

• Articles • Previous Articles     Next Articles

Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0)+I

SUN Xiao-min1, WANG Hua-yang1, CAI Zheng-ting1, FENG Da-cheng1, BIAN Wen-sheng2   

  1. 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P.R. China;
    2. State Key Laboratory of Molecular Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P. R. China
  • Received:2004-09-28 Online:2005-09-23 Published:2011-08-06

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Abstract: 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.

Key words: Partial potential energy surface, Reaction pathway, Dynamic Eyring Lake, Scattering resonance state, Lifetime of resonance