Pu(~7F_g)+H_2(X^1∑_g^+,0,0)的分子反应动力学

Study on Molecular Reaction Dynamics for Pu(~7F_g)+H_2(X^1∑_g^+,0,0)

基于PuH2 分子基态 (X7A1 )的分析势能函数 ,用准经典的Monte Carlo轨线法对Pu( 7Fg) +H2 (X1 ∑ + g ,0 ,0 )的分子反应动力学过程进行了计算 .结果表明 :Pu( 7Fg)与H2 (X1 ∑ + g ,0 ,0 )

One equilibrium structure and harmonic frequencies and force constant for the PuH 2 molecule have been optimized using Gaussian 98 program with B3LYP method. Analytical potential energy function for PuH 2 system was derived using many body expansion method. Molecular reaction dynamics for the collision Pu( 7F g)+H 2(X 1∑ + g,0,0) have been studied basedon the analytical potential energy function of PuH 2(X 7A 1) by Monte Carlo quasi classical trajectory approach. The results for the collision process indicate that the main channel is an elastic collision.