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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 ,其反应是无阈能反应
In the approximation of the real atomic potential of the relativistic Pu atom, the equilibrium structure of the ground state molecule of PuCO is calculated by density functional B3LYP method as follows: RPuC = 0.30227nm, RCO = 0.10919nm, ∠PuCO = 12 3.72 3o , The dissociation energy is 12.686eV, and the resonance frequency is 10 4 .4 2 4 7,2 2 5 .7787,2 185 .75 70cm -1. The analytic potential energy function of PuCO ground state molecules is obtained by using the multi-body expansive theory. According to this The potential energy function is analyzed and the quaternary kinetics of PuCO system is studied by quasi-classical method. The results show that the main reaction channel is PuCO molecular channel, and its reaction is without threshold reaction