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基于CUO分子 (X3 A″)的多体展式分析势能函数 ,用准经典的Monte Carlo轨迹法研究了U +CO(0 ,0 )的分子反应动力学过程 .结果表明 :在碰撞能低时 (<2 1 5kJ .mol- 1 ) ,可以生成长寿命络合物CUO(X3 A″) ,并且该络合反应是无阈能反应 ,这一结论与前文用多体项展式理论计算的CUO分子势能曲线结果一致 .碰撞能大于 4 1 8 4kJ.mol- 1后 ,逐渐出现置换产物UO和UC ,随碰撞能进一步增大 ,分子将被完全碰散成U ,C ,O原子 ,而且反应U +CO(0 ,0 )→UO +C ,U +CO(0 ,0 )→UC +O和U +CO(0 ,0 )→U +O +C是有阈能反应
Based on the multi-body analytical potential energy function of CUO molecule (X3 A “), the molecular dynamics kinetics of U + CO (0, 0) was studied by the quasi-classical Monte Carlo trajectory method.The results show that at the low collision energy (<2 1 5kJ · mol-1), a long-lived complex CuO (X3 A ”) can be generated and the complex reaction is a non-thresholded reaction. This conclusion is consistent with the above- The potential energy curves of CUO have the same results. After the collision energy is larger than 4 1 8 4kJ · mol -1, the displacement products UO and UC gradually appear and collide with each other to increase further. The molecules will be completely collided into U, C and O atoms, The reactions U + CO (0,0) → UO + C, U + CO (0,0) → UC + 0 and U + CO (0,0) → U + O + C are threshold-