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Time-dependent relativistic density functional study of Yb and YbO 被引量：2

Time-dependent relativistic density functional study of Yb and YbO
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摘要 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. 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.
作者 XU WenHua ZHANG Yong LIU WenJian
机构地区 Beijing National Laboratory for Molecular Sciences
出处 《Science China Chemistry》 SCIE EI CAS 2009年第11期1945-1953,共9页 中国科学（化学英文版）
基金 Supported by the National Natural Science Foundation of China (Grant Nos. 20573003, 20625311 and 20773003) MOST of China (Grant Nos. 2006CB601103 and 2006AA01A119)
关键词 LANTHANIDE compound excited states f-orbital TRANSITIONS TIME-DEPENDENT RELATIVISTIC density functional theory exact TWO-COMPONENT HAMILTONIAN lanthanide compound excited states f-orbital transitions time-dependent relativistic density functional theory exact two-component Hamiltonian
分类号 O641.12 [理学—物理化学]
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参考文献51

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Science China Chemistry
2009年 第11期

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