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基于ab initio的BD+离子激光冷却理论研究

李亚超 孟腾飞 李传亮 邱选兵 和小虎 杨雯 郭苗军 赖云忠 魏计林 赵延霆

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基于ab initio的BD+离子激光冷却理论研究

李亚超, 孟腾飞, 李传亮, 邱选兵, 和小虎, 杨雯, 郭苗军, 赖云忠, 魏计林, 赵延霆

Theoretical investigation of laser cooling for BD+cation by ab inito calculation

Li Ya-Chao, Meng Teng-Fei, Li Chuan-Liang, Qiu Xuan-Bing, He Xiao-Hu, Yang Wen, Guo Miao-Jun, Lai Yun-Zhong, Wei Ji-Lin, Zhao Yan-Ting
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  • 基于相关一致基组aug-cc-pV5Z,采用内收缩多参考组态相互作用方法计算了BD+离子两个最低解离极限B+(1Sg)+D(2Sg)和B+(3Pu)+D(2Sg)对应的5个∧–S态(X2∑+,A2Π,B2∑+,a4Π和b4∑+)的势能曲线和跃迁偶极矩.根据计算结果,求解核运动的径向薛定谔方程得到相应电子态的振-转光谱常数、Franck-Condon(F-C)因子和振动能级辐射寿命.其中A2Π–X2∑+的F-C因子(f00=0.923)、辐射寿命(τ=235 ns)满足激光直接冷却的条件.因此,我们基于分子转动跃迁提出了一个可实现Doppler激光冷却的光循环方案:A2Π1/2(v'=0)–X2∑+(v"=0,1),其中v'=0中包含2个转动能级,v"=0和v"=1中分别包含6个和4个转动能级.根据方案,模拟了激光冷却过程中的分子布居数动力学变化过程,并计算了初速度为100 m/s的BD+,历经5.4 ms散射1150个光子可减速到4.6 m/s、温度为13 mK.
    Based on consistent basis set aug-cc-pV5Z, five low-lying potential energy curves and transition dipole moments X2∑+, A2Π, B2∑+, a4Π and b4∑+ of BD+ are calculated by using internally contracted multi-reference configuration interaction approach. According to the calculation results, ro-vibrational levels of theses electronic states are derived through solving the radial Schrödinger equation ro-vibrational equation, and then the molecular parameters, Franck-Condon factors (FCFs) and radiation life are obtained by fitting and calculations. The FCFs (f00=0.923) and radiation life for v"=0 (τ=235 ns) of A2Π-X2∑+ are suitable for achieving rapid laser cooling. Therefore, an optical-cycle for Doppler laser cooling scheme is proposed:the system includes the A2Π1/2(v'=0)-X2∑+(v"=0, 1), where the case of v'=0 contains 2 rotational levels, the cases of v"=0 and v"=1 contain 6 and 4 rotational levels, respectively. According to the proposal, we simulate the dynamic process of the molecular population in laser cooling. The BD+ can be decelerated from initial velocity of 100 m/s to 4.6 m/s (13 mK) after scattering 1150 photons during 5.4 ms.
      通信作者: 李传亮, clli@tyust.edu.cn;guomiaojun85@sina.com ; 郭苗军, clli@tyust.edu.cn;guomiaojun85@sina.com
    • 基金项目: 国家自然科学基金(批准号:11504256,U1610117,61675120)、中国科学院时间频率基准重点实验室开放基金、精密光谱科学与技术国家重点实验室开放课题、山西省高等学校科技创新项目(批准号:2015166)、晋城市科技攻关项目(批准号:1201501004-22)、山西省高等学校创新人才支持计划和山西省回国留学人员科研资助项目(批准号:2016-096)资助的课题.
      Corresponding author: Li Chuan-Liang, clli@tyust.edu.cn;guomiaojun85@sina.com ; Guo Miao-Jun, clli@tyust.edu.cn;guomiaojun85@sina.com
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11504256, U1610117, 61675120), the Open Fund of Key Laboratory of Time and Frequency Primary Standards and the Scientific, China, the State Key Laboratory of Precision Spectroscopy, China, Technological Innovation Programs of Higher Education Institutions in Shanxi, China (Grant No. 2015166), Jincheng's Programs for Science and Technology (Grant No. 1201501004-22), the OIT Program of Shanxi Province, China and the Project of Shanxi Scholarship Council of China (Grant No. 2016-096).
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    [19]

    Yang R, Gao Y F, Tang B, Gao T 2015 Phys. Chem. Chem. Phys. 17 1900

    [20]

    You Y, Yang C L, Wang M S, Ma X G, Liu W W 2015 Phys. Rev. A 92 032502

    [21]

    You Y, Yang C L, Zhang Q Q, Wang M S, Ma X G, Liu W W 2016 Phys. Chem. Chem. Phys. 18 19838

    [22]

    Gao Y F, Gao T 2014 Phys. Rev. A 90 052506

    [23]

    Nguyen J H V, Viteri C R, Hohenstein E G, Sherrill C D, Brown K R, Odom B 2011 New J. Phys. 13 063023

    [24]

    Chin C, Jochim S, Bartenstein M, Altmeyer A, Hendl G, Riedl S, Denschlag J H, Grimm R 2004 International Quantum Electronics Conference. Optical Society of America:IMI3

    [25]

    Galván A P, Zhao Y, Orozco L A, Gómez E, Lange A D, Baumer F, Sprouse G D 2007 Phys. Lett. B 655 114

    [26]

    López-Urrutia J R C, Beiersdorfer P, Savin D W, Widmann K 1996 Phys. Rev. Lett. 77 826

    [27]

    Werner H J, Knowles P J, Knizia G, et al. 2012 Computat. Molec. Sci. 2 242

    [28]

    Le Roy R J 2007 LEVEL 80:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical Physics Research Report CP-663)

    [29]

    Zou W L, Liu W J 2005 J. Comput. Chem. 26 106

    [30]

    Vogelius I S, Madsen L B, Drewsen M 2004 Phys. Rev. A 70 053412

    [31]

    Ramsay D A, Sarre P J 1982 J. Chem. Soc. Faraday Trans. 2 781331

    [32]

    Klein R, Rosmus P, Werner H J 1982 J. Chem. Phys. 77 3559

    [33]

    Huber K P, Herzberg G 2013 Molecular Spectra and Molecular Structure:IV Constants of Diatomic Molecules (Springer Science & Business Media) pp90-91

    [34]

    Di Rosa M D 2004 Eur. Phys. J. D 31 395

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出版历程
  • 收稿日期:  2017-04-18
  • 修回日期:  2017-06-13
  • 刊出日期:  2017-08-05

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