关键词: 反应机理, 国家教委高等学校博士学科点专项科研基金, 量子散射理论, MORSE振子, GAUSS分布函数

In present paper, quantum scattering theory is used to study the oscillatory behaviour of the reaction probabilities for I+HI'(v)→ IH(v')+I' system based on vibrationally adiabatic analysis, where the diatomic interaction potential and vibrational eigenstates are the accurate solution of the Morse oscillator. Employing distributed Gaussian bases (DGB) to expand the vibrational eigenfunctions of the Morse oscillator in calculations for reaction probabilities, the calculation method becomes efficiently simplifies. The results show that the reaction probabilities at low collision energies oscillate very rapidly but they oscillate much more slowly at higher collision energies. The reaction mechanism is also discussed.

Key words: REACTION MECHANISM