【摘要】 基于多体展式方法所导出的ＡＩＨ_２（Ｘ ^２Ａ_１）分析势能函数，用准经典的Ｍｏｎｔｅ－Ｃａｒｌｏ轨迹法对ＡＩ（^２Ｐ_ｕ）＋Ｈ_２（Ｘ^１∑_ｇ^＋，ｖ＝ｊ＝０）的分子反应动力学过程进行了计算．结果表明，此反应的主产物为交换反应ＡＩ（^２Ｐ_ｕ）＋Ｈ_２（Ｘ^１∑_ｇ^＋ ｖ＝ｊ＝０）→ＡＩＨ（Ｘ ^１∑^＋，ｖ^＇，ｊ^＇）＋Ｈ（^２Ｓ_ｇ）的ＡＩＨ（Ｘ ^１∑^＋，ｖ^’，ｊ^’），没有发现 ＡｌＨ_２（ Ｘ^２ Ａ_１）络合物．而从反应的反应截面σ_ｒ与相对平动能Ｅ_ｔ的关系发现，该反应为有阈能反应，阈能值为 ３１４ ＫＪ·ｍｏｌ^－１．同时，由于 ＡＩ的质量比氢的大，发生的是直接碰撞，产物散射角分布是向前散射的．更多还原

【Abstract】 Molecular reaction dynamics for the collision Al(²P_u ) +H₂ (X ¹ ∑_g⁺ , v=j=0)has been studied based on the analytical potential energy function of AIH₂(X² A₁) by using Monte-Carlo quasi-classical trajectory approach. The results for the collision process indicate that the main channel is the exchange reaction Al (²P_u) + H₂ (X ¹ ∑_g⁺, v=j=0)→AIH(X ¹ X⁺, v^’, j^’ ) + H(² S_g ) with product AlH and no complex compound AlH₂(X ² A₁) was formed. The relation of reactive cross section σ_r, with relative kinetic energy E_t apparently shows that there is a threshold energy of 314KJ· mol-1. Because the mass of aluminium atom is much heavier than that of hydrogen atom, the product AlH distribution is along the direction of the forward scattering.更多还原