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PuCO基态分子的平衡结构为 :RPuC=0 .30 2 2 7nm ,RCO=0 .10 919nm ,∠PuCO =12 3.72 3o,离解能为12 .6 86eV ,谐振频率为 10 4 .4 2 4 7,2 2 5 .7787,2 185 .75 70cm- 1 用多体展式理论得到PuCO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PuCO体系的分子反应动力学 ,结果表明 ,主要反应通道为生成PuCO分子通道 。
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 PuCO have been calculated using the B3LYP method. The results show that R (PuC)=0.30227 nm, R (CO)=0.10919 nm, ∠PuCO=123.723 ° and D e (PuCO)=12.686 eV, and γ 1 , γ 2 and γ 3 are 104.4247, 225.7787 and 2185.7570 cm -1 , respectively. Molecular reaction dynamics for the collision Pu( 7 F g ) + CO (X 1 ∑ + , v=J =0) has been studied based on an analytical potential energy function of PuCO using the Monte Carlo quasi classical trajectory approach. The results for the collisional process indicate that the main channel is the complex reaction Pu( 7 F g ) + CO → PuCO( C s , X 7 A ′′ ) with no threshold energy, and that the reaction cross section, r will decrease as the relative translational energy E t increase .
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第4期753-758,共6页
Journal of Sichuan University(Natural Science Edition)
关键词
PuCO
B3LY
分析势能函数
反应动力学
PuCO
B3LYP
Analytical potential energy function
Molecular reaction dynamics
