Wang Hongyan, Zhu Zhenghe, Meng Daqiao, Zhang Wanxiang, Liu Xiaoya. Ab initio Quantum Chemical Calculation for Actinide Dimers[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 285-291. doi: 10.1088/1674-0068/14/3/285-291
Citation: Wang Hongyan, Zhu Zhenghe, Meng Daqiao, Zhang Wanxiang, Liu Xiaoya. Ab initio Quantum Chemical Calculation for Actinide Dimers[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 285-291. doi: 10.1088/1674-0068/14/3/285-291

Ab initio Quantum Chemical Calculation for Actinide Dimers

doi: 10.1088/1674-0068/14/3/285-291
  • Received Date: 2000-12-19
  • Using the B3LYP method with the relativistic effective core potential and contract valence electron basis set [5s4p3d4f]/[3s3p2d2f] for U and Pu atom, the present work optimized the structure of U2and Pu2dimers. Their long-bond-length and short-bond-length are found, which are 0.38965 nm, 0.29927 nm for U2and 0.45375 nm, 0.35202 nm for Pu2respectively, then the corresponding potential energy curves are calculated. For the ground states and the lowest energy excited states of U2and Pu2, their force constants, spectroscopic data and dissociation energies are obtained for the first time.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Ab initio Quantum Chemical Calculation for Actinide Dimers

doi: 10.1088/1674-0068/14/3/285-291

Abstract: Using the B3LYP method with the relativistic effective core potential and contract valence electron basis set [5s4p3d4f]/[3s3p2d2f] for U and Pu atom, the present work optimized the structure of U2and Pu2dimers. Their long-bond-length and short-bond-length are found, which are 0.38965 nm, 0.29927 nm for U2and 0.45375 nm, 0.35202 nm for Pu2respectively, then the corresponding potential energy curves are calculated. For the ground states and the lowest energy excited states of U2and Pu2, their force constants, spectroscopic data and dissociation energies are obtained for the first time.

Wang Hongyan, Zhu Zhenghe, Meng Daqiao, Zhang Wanxiang, Liu Xiaoya. Ab initio Quantum Chemical Calculation for Actinide Dimers[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 285-291. doi: 10.1088/1674-0068/14/3/285-291
Citation: Wang Hongyan, Zhu Zhenghe, Meng Daqiao, Zhang Wanxiang, Liu Xiaoya. Ab initio Quantum Chemical Calculation for Actinide Dimers[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 285-291. doi: 10.1088/1674-0068/14/3/285-291

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