Al(2Pu)+H2(X1Σ+g)的分子反应动力学

基于多体展式方法所导出的ＡｌＨ２（Ｘ＾２Ａ１）分析势能函数,用准经典的Ｍｏｎｔｅ－Ｃａｒｌｏ轨迹法对Ａｌ（＾２Ｐｕ）＋Ｈ２（Ｘ＾１∑＾＋ｇ,ｕ＝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Ａｌ（＾２Ｐｕ）＋Ｈ２（Ｘ＾１∑＾＋ｇ,ｖ＝ｊ＝０）→ＡｌＨ（Ｘ＾１∑＾＋,Ｖ’,ｊ’）＋Ｈ（＾２Ｓｇ）的ＡｌＨ（Ｘ＾１∑＾＋,ｖ’,ｊ’）没有发现ＡｌＨ２（Ｘ＾２Ａ１）的络合物。而

Molecular Reaction Dynamic for Al(2 Pu) + H2( X1

Molecular reaction dynamics for the collision Al(2P_u ) +H_2 (X 1 ∑_g+ , v=j=0)has been studied based on the analytical potential energy function of AlH_2(X2 A_1) 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) + H_2 (X 1 ∑_g+, v=j=0)→AIH(X 1 X+, v', j' ) + H(2 S_g ) with product AlH and no complex compound AlH_2(X 2 A_1) 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.