| 基态UC2分子的结构和势能函数 |
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| 引用本文： | 王红艳,朱正和,傅依备,汪小琳,孙颖.基态UC2分子的结构和势能函数[J].化学物理学报(中文版),2003,16(4):265-269. |
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| 作者姓名： | 王红艳 朱正和 傅依备 汪小琳 孙颖 |
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| 作者单位： | 王红艳,朱正和(四川大学原子分子物理研究所,成都,610065);傅依备,汪小琳,孙颖(中国工程物理研究院,绵阳,621900) |
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| 摘 要： | 采用密度泛函理论(DFT)的B3LYP方法和相对论有效原子实势理论模型(RECP),对UC2分子可能的结构进行优化计算,得到UC2分子稳定构型为角形C-U-C(C2v);由微观可逆性原理,判断了UC2分子的离解极限;并且导出了基态UC2分子(X 5B1)的多体项展式势能函数,其势能面等值图展现了C-U-C(C2v)稳定结构;根据势能面等值图,讨论了C+UC(X 3П)反应和U+C2(X 1∑+g)反应的势能面静态特征.
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| 关 键 词： | 分子结构 势能函数 |
The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule |
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| Wang Hongyan,Zhu Zhenghe,Fu Yibei,Wang Xiaolin,Sun Ying.The Molecular Structure and Potential Energy Function of the Ground State of UC2 Molecule[J].化学物理学报(中文版),2003,16(4):265-269. |
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| Authors: | Wang Hongyan Zhu Zhenghe Fu Yibei Wang Xiaolin Sun Ying |
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| Abstract: | The density function (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structure of the ground state of UC2molecule, which is angular C-U-C, whose equilibrium nuclear distance and dissociation energy are Ruc=0.21276 nm, Rcc=0.15253 nm and -10.5197 eV. The analytic potential energy function of the ground state of UC2(X5B1) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters, dissociation energy and force constants, which is successfully used for describing the equilibrium geometry of UC2(X5B1). Finally, the atomic and molecular reaction dynamic processes for the collisions system of C+UC and U+C2 have been discussed based on the given analytic potential energy function. |
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| Keywords: | UC2 |
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