PuH2基态分子体系的分析势能函数与反应动力学

在Pu原子的相对论有效原子实势近似下,用密度泛函B3LYP方法计算得到PuH2分子基态(X7A1)的平衡结构为R(PuH)=0.2169nm,∠HPuH=160.34°,离解能为3.0045 eV,谐振频率为293.4140,1209.2715和1262.2149cm-1.用多体展式理论得到PuH2基态分子的分析势能函数,根据该分析势能函数,用准经典方法研究Pu(7Fg)+H2(X1∑+g,v=J=0)的分子反应动力学,结果表明Pu(7Fg)与H2(X1∑g+,0,0)碰撞是弹性碰撞.

Analytical Potential Energy Function and Reaction Dynamics for PuH2 ( C2v,X7A1 )

The present work has taken an analytical potential energy function for the ground state( C2v, X7A1) of PuH2. The electronic state and reasonable dissociation limits are correctly determined base on Atomic and Molecular Reaction Statics (AMRS). Using a relativistc effective core potential (RECP) for Pu, the equilibrium geometry, dissociation energy and harmonic frequencies for PuH2 have been calculated using the B3LYP method. The results show that R (PuH) =0. 2169 nm, ∠HPuH= 160.34° and De(PuH2) = 3. 0045 eV, and v1, v2 and v3 are 293. 4140,1209. 2715 and 1262. 2149 cm-1, respectively. Molecular reaction dynamics for the collision Pu(7Fg) + H2 (X1 ∑g+, v = J = 0) has been studied based on an analytical potential energy function of PuH2using the Monte Carlo quasi-classical trajectory approach. The results for the collisional process indicate that the main channel is the elasticity collision.