Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (08): 694-700.doi: 10.3866/PKU.WHXB20000805

• ARTICLE • Previous Articles     Next Articles

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
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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