摘要
本文对NaK的电子结构做了高级从头算.计算了与三个最低解离极限相关的10个Λ-S态的势能曲线.基于计算的势能曲线,得到了束缚Λ-S态的光谱常数,与实验结果吻合较好.用半经典散射理论分析了单重态基态X^1∑^+和三重态基态a^3∑^+的最大振动量子数.研究了包括跃迁偶极矩、夫兰克-康登因子和辐射寿命在内的跃迁特性.研究结果表明,这种计算方法可以为超冷碱双原子分子实验提供较为可靠的参数估计.
We performed high-level ab initio calculations on electronic structure of Na K. The potential energy curves (PECs) of 10 Λ-S states correlated with the three lowest dissociation limits have been calculated. On the basis of the calculated PECs, the spectroscopic constants of the boundΛ-S states are obtained, which are in good agreement with experimental results. The maximum vibrational quantum numbers of the singlet ground state X^1Σ^+ and the triplet ground state a^3Σ^+ have been analyzed with the semiclassical scattering theory. Transition properties including transition dipole moments, Franck-Condon factors, and radiative lifetimes have been investigated. The research results indicate that such calculations can provide fairly reliable estimation of parameters for the ultracold alkali diatomic molecular experiment.
作者
张士扬
谢锋
贾凤东
李晓康
王如泉
李瑞
吴勇
钟志萍
Shi-yang Zhang;Feng Xie;Feng-dong Jia;Xiao-kang Li;Ru-quan Wang;Rui Li;Yong Wu;Zhi-ping Zhong(School of Physics,University of Chinese Academy of Sciences,Beijing 100049,China;Institute of Nuclear and New Energy Technology,Collaborative Innovation Center of Advanced Nuclear Energy Technology,Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education,Tsinghua University,Beijing 100084,China;Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Data Center for High Energy Density Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100088,China;Department of Physics,College of Science,Qiqihar University,Qiqihar 161006,China;CAS Center for Excellence in Topological Quantum Computation,University of Chinese Academy of Sciences,Beijing 100190,China)
基金
supported by the National Key Research and Development Program of China(No.2017YFA0304900,No.2017YFA0402300,and No.2016YFA0300600)
the Strategic Priority Research Program of Chinese Academy of Sciences(No.XDB28000000 and No.XDB07030000)
the National Natural Science Foundation of China(No.11604334,No.11575099 and No.11474347)
the Open Research Fund Program of the State Key Laboratory of Low-Dimensional Quantum Physics(No.KF201807)
the Science Challenge Project(No.TZ2016005)
关键词
超冷偶极子分子
跃迁偶极矩
光谱常数
势能曲线
Ultracold dipolar molecule
Transition dipole moment
Spectroscopic constants
Potential curves
