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.
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.
出处
《中国科学（B辑）》
EI
CSCD
北大核心
2009年第11期1484-1493,共10页
Science in China(Series B)
基金
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)
国家高技术研究发展计划(863项目)(批准号:2006AA01A119)项目基金资助
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
lanthanide compound, excited states,f-orbital transitions, time-dependent relativistic density functional theory, exact two-component Hamiltonian
