Spectroscopy and Spectral Analysis, Volume. 40, Issue 10, 3056(2020)

Theoretical Study on Terahertz Spectra of TKX-50

Xue-yan SONG1...1,*, Yan LI1,1, Qi-ying XIA1,1, and Xue-hai JU11 |Show fewer author(s)
Author Affiliations
  • 1[in Chinese]
  • 11. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
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    Figures & Tables(7)
    Theoretically simulated THz spectra of β-HMX (a) and ε-CL-20 (b)
    Theoretically simulated THz spectra of TKX-50
    THz vibrational modes of TKX-50Oxygen in red, nitrogen in blue, carbon in grey and hydrogen in light grey
    Theoretically simulated THz spectra of TKX-50 and deuterated TKX-50
    Theoretically simulated THz spectrum of TKX-50 at different pressures
    • Table 1. Crystal parameters of TKX-50 calculated by two methods at 1 atm

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      Table 1. Crystal parameters of TKX-50 calculated by two methods at 1 atm

      Methodabcβ/(°)
      Expt.(298 K)[4]5.44111.7516.56195.1
      GGA-PBE5.01313.3397.247100.0
      GGA-PW915.43512.2466.82595.77
    • Table 2. Bond lengths (Å) of TKX-50 at different pressures

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      Table 2. Bond lengths (Å) of TKX-50 at different pressures

      Pressure
      /GPa
      C—CO—HN—HNO…HNNO…HO
      0.01.4291.0271.0591.8201.594
      0.11.4281.0261.0601.8101.599
      10.01.4131.0341.0531.6821.472
      20.01.4001.0321.0401.6301.445
      30.01.3921.0311.0471.5611.420
      40.01.3841.0271.0291.5421.437
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    Xue-yan SONG, Yan LI, Qi-ying XIA, Xue-hai JU. Theoretical Study on Terahertz Spectra of TKX-50[J]. Spectroscopy and Spectral Analysis, 2020, 40(10): 3056

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    Paper Information

    Category: Research Articles

    Received: Jul. 10, 2019

    Accepted: --

    Published Online: Jun. 18, 2021

    The Author Email: SONG Xue-yan (2529531265@qq.com)

    DOI:10.3964/j.issn.1000-0593(2020)10-3056-05

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