铀与CO反应的分子动力学研究
Molecular Reaction Dynamic for U and CO
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摘要: 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 (<2 1 5kJ/mol)时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 ;碰撞能大于 41 8.4kJ/mol后 ,先后出现置换产物UO和UC ;随着碰撞能进一步增大 ,CUO分子将被完全碰散成U ,C和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.The atomic and molecular reaction dynamics for U+CO have be en studied on the potential energy function CUO(X 3 A″) by Monte-Car lo quasi-classical trajectory approach. It is shown that the reaction U+CO→CUO with a long-lived intermediate complex has no threshold energy, which agrees w ith the potenlial surface. When the collision energy is greater than 418.4 kJ/mo l, the intercharge reaction increases, until the CUO molecule will decompose int o U,C,O completely, and these reactions...Abstract: The atomic and molecular reaction dynamics for U+CO have be en studied on the potential energy function CUO(X 3 A″) by Monte-Car lo quasi-classical trajectory approach. It is shown that the reaction U+CO→CUO with a long-lived intermediate complex has no threshold energy, which agrees w ith the potenlial surface. When the collision energy is greater than 418.4 kJ/mo l, the intercharge reaction increases, until the CUO molecule will decompose int o U,C,O completely, and these reactions...
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