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UO2分子的多体项展式势能函数

王红艳 高 涛 易有根 谭明亮 朱正和 傅依备 汪小琳 孙 颖

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UO2分子的多体项展式势能函数

王红艳, 高 涛, 易有根, 谭明亮, 朱正和, 傅依备, 汪小琳, 孙 颖

ANALYTICAL POTENTIAL ENERGY FUNCTION FOR THE GROUND STATE (3Σ+u) OF UO2

WANG HONG-YAN, GAO TAO, YI YOU-GEN, TAN MING-LIANG, ZHU ZHENG-HE, FU YI-BEI, WANG XIAO-LIN, SUN YING
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  • 采用Gaussian94W程序和相对论有效原子实理论模型优化出UO2分子稳定构型为线性O—U—O(D∞h),亚稳定构型为U—O—O(C∞v),计算出平衡核间距和振动频率.然后根据微观可逆性原则,准确地判断了UO2分子的离解极限.运用多体项展式理论方法,导出了基态UO2分子的分析势能函数,绘出其势能面等值图,准确地展现了O—U—O(D∞h)稳定结构和U—O—O(C∞v
    An analytical potential energy function for the ground state 3Σ+u of UO2 has been derived using many-body expansion method. The present paper correctly determines the dissociation limits, based on group theory and atomic and molecular reactive statics (AMRS). Using the MP2 (The HF calculation followed by a second-order Moller-Plesset correlation) of Gaussian94W and the RECP (the relativistic effective core potential) for U and basis 6-311G* for O,the present work has optimized the equilibrium geometry for the ground state 3Σ+u of UO2, which is linear O—U—O,whose equilibrium nuclear distance and dissociation energy are 0.17789nm and 14.1036eV.And the metastable structure U—O—O is discovered for the first time,to our knowledge,which is 5.7731eV higher than the stable structure.Then,the potential energy function is successfully used for describing the equilibrium geometry of UO2 and UOO,which is accurate enough in the whole region for dynamical research.
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出版历程
  • 收稿日期:  1998-12-28
  • 修回日期:  1999-05-30
  • 刊出日期:  1999-06-05

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