摘要
本文基于振动绝热性分析,用量子散射理论研究I+HI′(v)→IH(V′)+I′反应几率的振荡行为,其中双原子间相互作用势和振动本征态是Morse振子的严格解.在计算反应几率时采用分布高斯基(Distributed Gaussian Basis Sets;DGBS)展开方法,既保持了反应几率的解析表达式,又有效地简化了计算.计算结果明显地揭示了反应几率在低碰能区域的振荡行为.对反应机理也作了探讨.
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1995年第11期1054-1059,共6页
Acta Chimica Sinica
基金
国家自然科学基金
高等学校博士点专项科研基金资助项目.
