物理化学学报 >> 2000, Vol. 16 >> Issue (08): 694-700.doi: 10.3866/PKU.WHXB20000805

研究论文 上一篇    下一篇

Al(2Pu)+H2(X1Σ+g)的分子反应动力学

冉鸣, 蒋刚, 高涛, 朱正和, 蒋国强, 罗德礼, 武胜   

  1. 四川大学原子和分子物理所,成都 610065|四川师范大学化学系,成都 610066|四川材料和工艺研究所,绵阳 621907
  • 收稿日期:1999-11-03 修回日期:2000-01-25 发布日期:2000-08-15
  • 通讯作者: 冉鸣

Molecular Reaction Dynamic for Al(2Pu)+H2(X1Σ+g)

Ran Ming, Jiang Gang, Gao Tao, Zhu Zheng-He, Jiang Guo-Qiang, Luo De-Li, Wu Sheng   

  1. Institute of Atomic and Molecular Physics,Sichuan University,Sichuan Chengdu 610065|Sichuan Normal University,Sichuan Chengdu 610066|Sichuan Institute of Material and Technology,Sichuan Mianyang 621907
  • Received:1999-11-03 Revised:2000-01-25 Published:2000-08-15
  • Contact: Ran Ming

摘要:

基于多体展式方法所导出的AIH_2(X2 A_1)分析势能函数,用准经典的Monte-Carlo轨迹法对Al(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Al (2P_u) + H_2 (X 1 ∑_g+, v=j=0)→AlH(X 1 X+, v', j' ) + H(2 S_g )的AlH(X 1 ∑+,v', j'),没有发现 AlH_2(X2 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 314KJ• mol-1.同时,由于 Al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.

关键词: AIH2, 分子反应动力学, 轨迹计算法

Abstract:

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.

Key words: AiH2, Molecular reaction dynamic, Trajectory calculation method