Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK  

NaK低激发态光谱性质和辐射寿命的从头算（英文）

作　　者：Shi-yang Zhang Feng Xie Feng-dong Jia Xiao-kang Li Ru-quan Wang Rui Li Yong Wu Zhi-ping Zhong 张士扬;谢锋;贾凤东;李晓康;王如泉;李瑞;吴勇;钟志萍(中国科学院大学物理科学学院,北京100049;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;中国科学院物理研究所,北京100190;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;齐齐哈尔大学理学院物理系,齐齐哈尔161006;中国科学院拓扑量子计算卓越创新中心,北京100190)

机构地区：[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

出　　处：《Chinese Journal of Chemical Physics》2019年第6期667-673,I0002,共8页化学物理学报（英文）

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)

摘　　要：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.

关 键 词：Ultracold dipolar molecule Transition dipole moment Spectroscopic constants Potential curves 

分 类 号：TQ131.12[化学工程—无机化工]