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Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK
Shi-yang Zhang1, Feng Xie2, Feng-dong Jia1, Xiao-kang Li1, Ru-quan Wang3, Rui Li4,5, Yong Wu*4, Zhi-ping Zhong*1,6
1.School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China;2.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;3.Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;4.Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;5.Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;6.CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China
Abstract:
We performed high-level ab initio calculations on electronic structure of NaK. The potential energy curves (PECs) of 10 ?-S states correlated with the three lowest dissociation limits have been calculated. On the basis of the calculated PECs, the spectroscopic constants of the bound ?-S states are obtained, which are in good agreement with experimental results. The maximum vibrational quantum numbers of the singlet ground state X1Σ+ and the triplet ground state a3Σ+ 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.
Key words:  Ultracold dipolar molecule, Transition dipole moment, Spectroscopic constants, Potential curves
FundProject:
NaK低激发态光谱性质和辐射寿命的从头算
张士扬1, 谢 锋2, 贾凤东1, 李晓康1, 王如泉3, 李 瑞4,5, 吴 勇*4, 钟志萍*1,6
1.中国科学院大学物理科学学院, 北京 100049;2.清华大学核能与新能源技术研究院,先进核能技术协同创新中心,先进反应堆工程与安全教育部重点实验室,北京 100084;3.中国科学院物理研究所,北京 100190;4.北京应用物理与计算数学研究所,高能密度物理数据中心,北京 100088;5.齐齐哈尔大学理学院物理系,齐齐哈尔 161006;6.中国科学院拓扑量子计算卓越创新中心, 北京 100190
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?-S态的势能曲线. 基于计算的势能曲线,得到了束缚?-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X1Σ+和三重态基态a3Σ+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.
关键词:  超冷偶极子分子,跃迁偶极矩,光谱常数,势能曲线
DOI:10.1063/1674-0068/cjcp1904065
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