四川大学学报（自然科学版）2004，Vol.41Issue(5)：1036-1040,5.
PuH2基态分子体系的分析势能函数与反应动力学
Analytical Potential Energy Function and Reaction Dynamics for PuH2 ( C2v,X7A1 )
摘要
Abstract
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.关键词
PuH2/分子反应动力学/轨线法Key words
PuH2/B3LYP/Analytical potential energy function/Molecular reaction dynamics分类
数理科学引用本文复制引用
李道华..PuH2基态分子体系的分析势能函数与反应动力学[J].四川大学学报（自然科学版）,2004,41(5):1036-1040,5.基金项目
Major project supported by the Scientific Research Fund (2002A114 （）
2004A044) （）
Youth Fund (2000- B33 ) from the Educational Bureau of Sichuan Province （2000- B33 ）
