Chinese Journal of Quantum Electronics, Volume. 40, Issue 6, 807(2023)

Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio

TIAN Yali1...2, ZHAO Yujie1,2, ZHOU Weiqi1,2, HE Xiaohu1,2, GONG Ting1,2, SUN Xiaocong1,2, GUO Guqing1,2, QIU Xuanbing1,2, and LI Chuanliang12,* |Show fewer author(s)
Author Affiliations
  • 1School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China
  • 2Shanxi Province Engineering Research Center of Precision Measurement and Online Detection Equipment, Taiyuan 030024, China
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    Figures & Tables(7)
    Potential energy curve of BH and BD low electron states
    Variation of transition dipole moments between Λ-S states with the distance between nuclei
    A1Π (υ'=0)-X1Σ+(υ''=0-3) system of (a) BH and (b) BD molecular laser cooling scheme (The solid line is the laser driven transition, and the dashed line is the branch ratio of spontaneous radiation vibration Rυ´υ´´)
    • Table 1. Eight dissociation relation of BX (X = H, D) molecules in Λ-S states

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      Table 1. Eight dissociation relation of BX (X = H, D) molecules in Λ-S states

      Atomic stateΛ-S statesEnergy/cm-1
      This workExp.[25]
      B(2Pu) + H(2Sg)X1Σ+, a3Π, A1Π, 13Σ+00
      B(4Pg) + H(2Sg)b3Σ-, 15Σ-, 23Π, 15Π29052.9728644.99 + x
    • Table 2. Spectral constants of BH molecule in seven Λ-S states

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      Table 2. Spectral constants of BH molecule in seven Λ-S states

      StateTe/cm-1Re/nmωe/cm-1ωeχe/cm-1Be/cm-1αe/cm-1De/eVReference
      X1Σ+00.123212366.6750.390612.00130.43853.6546This work
      0——2364.6647.709812.02570.4216Exp.[8]
      00.123222366.7349.338412.02550.42153.6436 ± 0.0037Exp.[4]
      00.122952367.2848.778212.03950.3713.7137Cal.[18]
      00.12301237946.7912.07——3.70Cal.[27]
      00.123272368.4850.695712.110.43053.658Cal.[28]
      a3Π10665.640.119242607.0666.501712.83490.44242.3333This work
      x0.1192625.1455.78412.89310.41562.3867Exp.[29]
      10944.320.118992625.9759.417712.89190.41642.3507Cal.[18]
      0.11913265362.7012.87——2.38Cal.[27]
      9557.670.119252598.9846.6312.940.42532.3135Cal.[28]
      A1Π23279.210.122502312.59120.35412.04030.54630.7704This work
      23135.440.121952251.4656.572512.200350.53770.697Exp.[20]
      23105.1——2342.41127.761812.199860.53670.7786±0.0037Exp.[8]
      23203.520.122232253.2836.83111.83430.11630.8368Cal.[18]
      22260.890.122672280.2693.623312.2290.610.7536Cal.[28]
      b3Σ-38008.340.122052409.5856.589212.23460.42812.5465This work
      x+27152.750.121632438.155.56212.34260.43092.5987Exp.[29]
      38238.630.121642440.8954.447712.25080.33672.5959Cal.[18]
      0.12256234548.4512.16——2.54Cal.[27]
      36859.520.121992428.3355.40912.2840.44312.5403Cal.[28]
      2 3Π50264.310.193071276.5619.23974.896110.0311.0269This work
      50730.460.192151273.8920.78964.944710.0311.0467Cal.[18]
      0.19338142557.044.88——1.04Cal.[27]
      1 3Σ+51501.420.12593————————0.0030This work
      51738.070.12592————————0.0031Cal.[18]
      1 5Σ-57728.090.17118605.238166.8746.387051.93300.1018This work
      58395.540.16981634.868167.6766.519361.92640.1093Cal.[18]
    • Table 3. Spectral constants of BD molecule in seven Λ-S states

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      Table 3. Spectral constants of BD molecule in seven Λ-S states

      StateTe/cm-1Re/nmωe/cm-1ωeχe/cm-1Be/cm-1αe/cm-1De/eVReference
      X1Σ+00.123601742.867728.48616.540.2013.6546This work
      0——1759286.540.17——Exp.[6]
      00.123021703.26286.5420.1713.5647Exp.[26]
      00.123391728.537325.80896.5030.16483.6265Cal.[21]
      0——1743.816026.75666.53510.1683——Cal.[14]
      A1Π23279.210.123971627.7641.036.500.260.7704This work
      23098.71680436.6530.28Exp.[26]
      a3Π10665.640.120411925.6441.16236.89060.1012.3533This work
      1 3Σ+51501.420.12593————————0.0020This work
      2 3Π50264.310.19386934.3619.2012.65840.0161.0269This work
      b3Σ-38008.340.123101790.4842.4116.59230.1532.5465This work
      1 5Σ-57728.090.17950371.8374.30633.10101.0730.1018This work
    • Table 4. BH and its isotope BD molecule A1Π-X1Σ+ transition Einstein coefficients and F⁃ C factors

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      Table 4. BH and its isotope BD molecule A1Π-X1Σ+ transition Einstein coefficients and F⁃ C factors

      (A1Π-X1Σ+)
      υ''=0υ''=1υ''=2υ''=3υ''=4υ''=5
      BHυ'=0Av'v''7.93×1067.11×1044.67×10369.792.610.27
      fv'v''0.99917.13×10-58.81×10-41.69×10-64.76×10-63.75×10-9
      υ'=1Av'v''8.48×1046.75×1064.12×1041.30×10414.801.40
      fv'v''3.64×10-50.98915.83×10-34.90×10-39.97×10-51.98×10-5
      υ'=2Av'v''2.88×1034.52×1055.05×1061.62×1032.65×1043.53
      fv'v''8.70×10-48.33×10-30.90885.43×10-22.43×10-22.01×10-5
      υ'=3Av'v''2.00×1031.33×1031.34×1062.52×1066.65×1044.56×104
      fv'v''1.56×10-42.51×10-48.72×10-20.57830.18810.0979
      BDυ'=0Av'v''8.10×1067.78×1045.10×10366.484.780.92
      fv'v''0.99865.96×10-47.25×10-45.80×10-76.90×10-71.64×10-7
      υ'=1Av'v''3.44×1047.28×1066.02×1041.48×1041.58×10211.23
      fv'v''5.50×10-40.99501.04×10-33.37×10-32.41×10-55.53×10-6
      υ'=2Av'v''4.90×1032.20×1056.22×1061.14×1042.79×10432.55
      fv'v''7.65×10-41.59×10-30.96641.90×10-21.16×10-25.44×10-4
      υ'=3Av'v''2.82×1034.95×1037.26×1054.66×1061.15×1045.41×104
      fv'v''5.84×10-62.49×10-32.80×10-20.83988.25×10-23.99×10-2
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    Yali TIAN, Yujie ZHAO, Weiqi ZHOU, Xiaohu HE, Ting GONG, Xiaocong SUN, Guqing GUO, Xuanbing QIU, Chuanliang LI. Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio[J]. Chinese Journal of Quantum Electronics, 2023, 40(6): 807

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    Paper Information

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    Received: Apr. 26, 2023

    Accepted: --

    Published Online: Dec. 22, 2023

    The Author Email: LI Chuanliang (clli@tyust.edu.cn)

    DOI:10.3969/j.issn.1007-5461.2023.06.001

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