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低温下氘分子红外吸收特性研究

刘江平 黎军 刘元琼 雷海乐 韦建军

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低温下氘分子红外吸收特性研究

刘江平, 黎军, 刘元琼, 雷海乐, 韦建军

Infrared absorption of deuterium molecules at low temperature

Liu Jiang-Ping, Li Jun, Liu Yuan-Qiong, Lei Hai-Le, Wei Jian-Jun
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  • 采用基于第一性原理的从头计算单双取代耦合簇方法并结合cc-PVTZ基组,计算了处于基态的(D2)3分子两种不同构型(D2d和D2h)的各种能量模式及其对应的红外谱图. 利用自主研制的低温平面冷冻靶系统和低温红外光谱测量系统获得了低温下液氘的红外吸收谱. 结果表明,实验测得的液氘红外吸收最强位置与理论计算得到的基态(D2)3分子的红外强度最大位置基本一致,且均为低模式Q1(0)+S0(0).
    The vibration/rotation modes and the corresponding infrared spectra of deuterium molecules with the D2d/D2h structures are calculated using the coupled cluster singles and doubles method with the cc-PVTZ basis sets within the framework of the density function theory. The infrared (IR) absorption spectrum of liquid deuterium is experimentally measured in a home-made cryogenic target system by a home-made low-temperature infrared spectroscope. The experimental results show that the strongest IR absorption peak of liquid deuterium is related to the Q1(0)+S0(0) mode, which is in good agreement with the theoretical calculation.
    [1]

    Harris A B 1970 Phys. Rev. B 1 1881

    [2]

    Kranendonk J V 1983 Solid Hydrogen: Theory of the Properties of Solid H2 HD, D2 (New York: Plenum Press)

    [3]

    Sokol P E, Simmons R O 1985 Phys. Rev. B 31 620

    [4]

    Liu J P, Bi P, Lei H L, Li J, Wei J J 2013 Acta Phys. Sin. 62 163301 (in Chinese) [刘江平, 毕鹏, 雷海乐, 黎军, 韦建军 2013 物理学报 62 163301]

    [5]

    Warren J A, Smith G R, Guillory W A 1980 J. Chem. Phys. 72 4901

    [6]

    Gillard P G, Prasad R D G 1984 J. Chem. Phys. 81 3458

    [7]

    Chan M C, Xu L W, Gabrys C M 1991 J. Chem. Phys. 95 9404

    [8]

    Miller R G J, Stace B C (Translated by Yu Q L) 1985 Laboratory Methods in Infrared Spectroscopy (2nd ed) (Beijing: Mechanical Industry Press) p67 (in Chinese) [密勒 R G J, 斯特斯 B C 著 (于铨林译) 1985 红外光谱学的实验方法 (第二版) (北京: 机械工业出版社) 第67页]

    [9]

    Bi P, Liu Y Q, Tang Y J, Yang X D, Lei H L 2009 Acta Phys. Sin. 59 7351 (in Chinese) [毕鹏, 刘元琼, 唐永建, 杨向东, 雷海乐 2009 物理学报 59 7351]

    [10]

    Bi P, Lei H L, Liu Y Q, Li J, Yang X D 2012 Acta Phys. Sin. 61 062802 (in Chinese) [毕鹏, 雷海乐, 刘元琼, 黎军, 杨向东 2012 物理学报 61 062802]

    [11]

    Bi P, Xie D, Lin W, Wang K, Liu J P, Tang Y J, Yang X D, Lei H L 2013 Chin. Phys. B 22 034401

    [12]

    Ching Y L, Gilbert A T B, Walker M A 2011 Astrophys. J. 736 91

    [13]

    Cao H H, Chen Q 2004 Chin. Phys. B 13 2121

    [14]

    Wu W D, Zhu Z H, Tang Y J 2002 Acta Phys. Sin. 51 1221 (in Chinese) [吴卫东, 朱正和, 唐永建 2002 物理学报 51 1221]

    [15]

    Xu Y Z 1988 Theory of Molecule Spectroscopy (Beijing: Tsinghua University Press) p174 (in Chinese) [徐亦庄 1988 分子光谱理论 (北京: 清华大学出版社) 第174页]

    [16]

    Li Y J, Xie K, Xu J, Li X D, Han Y 2010 Acta Phys. Sin. 59 1082 (in Chinese) [李宇杰, 谢凯,许静, 李效东, 韩喻 2010 物理学报 59 1082]

    [17]

    Lei H L, Li J, Tang Y J, Shi H L, Liu Y Q 2009 High Power Laser Particle Beams 21 53 (in Chinese) [雷海乐, 黎 军, 唐永建, 师洪丽, 刘元琼 2009 强激光与粒子束 21 53]

    [18]

    Chen G B, Bao R, Huang Y H 2006 Cryogenic Engineering Technical Data (Vol.2) (Beijing: Chemical Industry Press) p122 (in Chinese) [陈国邦, 包 锐, 黄永华 2006 低温工程技术数据 (第二卷) (北京: 化学工业出版社) 第122页]

    [19]

    Liu Y Q, Zhao X S, Lei H L, Xie D, Gao D Z 2010 High Power Laser Particle Beams 22 2880 (in Chinese) [刘元琼, 赵学森, 雷海乐, 谢端, 高党忠 2010 强激光与粒子 束22 2880]

    [20]

    Wang K, Lin W, Liu Y Q, Xie D, Li J, Ma K Q, Tang Y J, Lei H L 2012 Acta Phys. Sin. 61 195204 (in Chinese) [王凯, 林伟, 刘元琼, 谢端, 黎军, 马坤全, 唐永建, 雷海乐 2012 物理学报 61 195204]

    [21]

    Lei H L, Li J, Tang Y J, Liu Y Q 2009 Rev. Sci. Instrum. 80 03310

    [22]

    Souers P C 1985 Hydrogen Properties for Fusion Energy (California: University of California Press) pp324–335

  • [1]

    Harris A B 1970 Phys. Rev. B 1 1881

    [2]

    Kranendonk J V 1983 Solid Hydrogen: Theory of the Properties of Solid H2 HD, D2 (New York: Plenum Press)

    [3]

    Sokol P E, Simmons R O 1985 Phys. Rev. B 31 620

    [4]

    Liu J P, Bi P, Lei H L, Li J, Wei J J 2013 Acta Phys. Sin. 62 163301 (in Chinese) [刘江平, 毕鹏, 雷海乐, 黎军, 韦建军 2013 物理学报 62 163301]

    [5]

    Warren J A, Smith G R, Guillory W A 1980 J. Chem. Phys. 72 4901

    [6]

    Gillard P G, Prasad R D G 1984 J. Chem. Phys. 81 3458

    [7]

    Chan M C, Xu L W, Gabrys C M 1991 J. Chem. Phys. 95 9404

    [8]

    Miller R G J, Stace B C (Translated by Yu Q L) 1985 Laboratory Methods in Infrared Spectroscopy (2nd ed) (Beijing: Mechanical Industry Press) p67 (in Chinese) [密勒 R G J, 斯特斯 B C 著 (于铨林译) 1985 红外光谱学的实验方法 (第二版) (北京: 机械工业出版社) 第67页]

    [9]

    Bi P, Liu Y Q, Tang Y J, Yang X D, Lei H L 2009 Acta Phys. Sin. 59 7351 (in Chinese) [毕鹏, 刘元琼, 唐永建, 杨向东, 雷海乐 2009 物理学报 59 7351]

    [10]

    Bi P, Lei H L, Liu Y Q, Li J, Yang X D 2012 Acta Phys. Sin. 61 062802 (in Chinese) [毕鹏, 雷海乐, 刘元琼, 黎军, 杨向东 2012 物理学报 61 062802]

    [11]

    Bi P, Xie D, Lin W, Wang K, Liu J P, Tang Y J, Yang X D, Lei H L 2013 Chin. Phys. B 22 034401

    [12]

    Ching Y L, Gilbert A T B, Walker M A 2011 Astrophys. J. 736 91

    [13]

    Cao H H, Chen Q 2004 Chin. Phys. B 13 2121

    [14]

    Wu W D, Zhu Z H, Tang Y J 2002 Acta Phys. Sin. 51 1221 (in Chinese) [吴卫东, 朱正和, 唐永建 2002 物理学报 51 1221]

    [15]

    Xu Y Z 1988 Theory of Molecule Spectroscopy (Beijing: Tsinghua University Press) p174 (in Chinese) [徐亦庄 1988 分子光谱理论 (北京: 清华大学出版社) 第174页]

    [16]

    Li Y J, Xie K, Xu J, Li X D, Han Y 2010 Acta Phys. Sin. 59 1082 (in Chinese) [李宇杰, 谢凯,许静, 李效东, 韩喻 2010 物理学报 59 1082]

    [17]

    Lei H L, Li J, Tang Y J, Shi H L, Liu Y Q 2009 High Power Laser Particle Beams 21 53 (in Chinese) [雷海乐, 黎 军, 唐永建, 师洪丽, 刘元琼 2009 强激光与粒子束 21 53]

    [18]

    Chen G B, Bao R, Huang Y H 2006 Cryogenic Engineering Technical Data (Vol.2) (Beijing: Chemical Industry Press) p122 (in Chinese) [陈国邦, 包 锐, 黄永华 2006 低温工程技术数据 (第二卷) (北京: 化学工业出版社) 第122页]

    [19]

    Liu Y Q, Zhao X S, Lei H L, Xie D, Gao D Z 2010 High Power Laser Particle Beams 22 2880 (in Chinese) [刘元琼, 赵学森, 雷海乐, 谢端, 高党忠 2010 强激光与粒子 束22 2880]

    [20]

    Wang K, Lin W, Liu Y Q, Xie D, Li J, Ma K Q, Tang Y J, Lei H L 2012 Acta Phys. Sin. 61 195204 (in Chinese) [王凯, 林伟, 刘元琼, 谢端, 黎军, 马坤全, 唐永建, 雷海乐 2012 物理学报 61 195204]

    [21]

    Lei H L, Li J, Tang Y J, Liu Y Q 2009 Rev. Sci. Instrum. 80 03310

    [22]

    Souers P C 1985 Hydrogen Properties for Fusion Energy (California: University of California Press) pp324–335

计量
  • 文章访问数:  5430
  • PDF下载量:  439
  • 被引次数: 0
出版历程
  • 收稿日期:  2013-09-22
  • 修回日期:  2013-10-18
  • 刊出日期:  2014-01-05

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