| Yb、YbO电子激发态的相对论含时密度泛函理论研究 |
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| 引用本文： | 许文华,张勇,刘文剑.Yb、YbO电子激发态的相对论含时密度泛函理论研究[J].中国科学B辑,2009,39(11):1484-1493. |
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| 作者姓名： | 许文华 张勇 刘文剑 |
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| 作者单位： | 北京分子科学国家实验室, 稀土材料化学与应用国家重点实验室, 北京大学化学与分子工程学院理论与计算化学研究所, 北京大学科学与工程计算中心, 北京 100871 |
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| 基金项目： | 国家自然科学基金（批准号：20573003,20625311,20773003）、国家重点基础研究发展计划（973项目）（批准号：2006CB601103）和国家高技术研究发展计划（863项目）（批准号：2006AA01A119）项目基金资助,特此一并致谢. |
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| 摘 要： | 本文用基于精确二分量哈密顿（exact two—component Hamiltonian）的相对论含时密度泛函理论（time-dependent relativistic density functional theory）计算了Yb和YbO的电子激发态，并利用对称性、自然原子轨道对激发态性质和归属进行了详细分析，所得结果支持实验对YbO基态与激发态的指认．
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| 关 键 词： | 镧系化合物 激发态 f-轨道跃迁 相对论含时密度泛函理论 精确二分量哈密顿 |
| 收稿时间： | 2009-09-19 |
| 修稿时间： | 2009-09-30 |
Time-dependent relativistic density functional study of Yb and YbO |
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| XU WenHua,ZHANG Yong,LIU WenJian.Time-dependent relativistic density functional study of Yb and YbO[J].Science in China(Series B),2009,39(11):1484-1493. |
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| Authors: | XU WenHua ZHANG Yong LIU WenJian |
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| Institution: | ( Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, China) |
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| Abstract: | The low-lying electronic states of Yb and YbO are investigated by using time-dependent relativistic density functional theory, which is based on the newly developed exact two-component Hamiltonian resulting from symmetrized elimination of the small component. The nature of the excited states is analyzed by using the full molecular symmetry. The calculated results support the previous experimental assignment of the ground and excited states of YbO. |
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| Keywords: | lanthanide compound excited states f-orbital transitions time-dependent relativistic density functional theory exact two-component Hamiltonian |
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