摘要
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 .2 1 69nm ,∠HPuH =1 60 .34°,离解能为 3.0 0 4 5eV ,谐振频率为 2 93.41 40 ,1 2 0 9.2 71 5和 1 2 62 .2 1 49cm- 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 (X1Σ+g ,0 ,0 )
The present work has taken an analytical potential energy function for the ground state ( C_(2v),X^(7)A_(1)) of PuH_(2). 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 PuH_(2) have been calculated using the B3LYP method. The results show that R(PuH)=(0.2169 nm,) ∠HPuH=160.34^(°) and D_(e)(PuH_(2))=3.0045 eV, and ν_(1),ν_(2 ) and ν_(3) are 293.4140, 1209.2715 and 1262.2149 cm^(-1), respectively. Molecular reaction dynamics for the collision Pu(^(7)F_(g)) + H_(2) (X^(1)∑^+_(g), v=J=0) has been studied based on an analytical potential energy function of PuH_(2 )using the Monte Carlo quasi-classical trajectory approach. The results for the collisional process indicate that the main channel is the elasticity collision.
出处
《四川大学学报(自然科学版)》
CAS
CSCD
北大核心
2004年第5期1036-1040,共5页
Journal of Sichuan University(Natural Science Edition)
基金
MajorprojectsupportedbytheScientificResearchFund(2 0 0 2A114
2 0 0 4A0 4 4 )
YouthFund(2 0 0 0 B33)fromtheEducationalBureauofSichuanProvince