| Peculiar dynamical properties of plutonium hydrides |
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| 作者姓名： | MENG Daqiao ZHU Zhenghe LUO Deli JIANG Gang |
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| 作者单位： | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; 2. National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China |
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| 基金项目： | Supported by National Natural Science Foundation of China (Grant No. 10176017)
National Key Laboratory of Surface Physics and Chemistry (Grant No.04H683) |
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| 摘 要： | In the present work, the structure and spectra of PuH and PuH2 are defined by B3LYP/SDD method, from which the analytic potential energy function of PuH2 is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of Pu(7Fg)+H2(X1Σ+g). It is found that the reaction Pu(7Fg)+H2(X1Σ+g)→PuH2(X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time.
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| 关 键 词： | hydrogenation reaction of plutonium molecular dynamics density functional theory |
Peculiar dynamical properties of plutonium hydrides |
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| MENG Daqiao,ZHU Zhenghe,LUO Deli,JIANG Gang.Peculiar dynamical properties of plutonium hydrides[J].Progress in Natural Science,2006,16(3):248-254. |
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| Authors: | MENG Daqiao ZHU Zhenghe LUO Deli JIANG Gang |
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| Institution: | 1. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China;National Key Laboratory of Surface Physics and Chemistry,Mianyang 621907,China
2. Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China |
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| Abstract: | In the present work, the structure and spectra of PuH and PuH2 are defined by B3LYP/SDD method, from which the analytic potential energy function of PuH2 is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of pu(7Fg) + H2(X1∑+g ). It is found that the reaction pu(7Fg) + H2(X1∑+g )→PuH2(X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time. |
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| Keywords: | hydrogenation reaction of plutonium molecular dynamics density functional theory |
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