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
Figures & Tables(7)
Fig. 2. Variation of transition dipole moments between Λ-S states with the distance between nuclei
Fig. 3. 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
View tableView in ArticleTable 1. Eight dissociation relation of BX (X = H, D) molecules in Λ-S states
Atomic state Λ-S states Energy/cm-1 This work Exp.[ 25 ]B(2Pu) + H(2Sg) X1Σ+, a3Π, A1Π, 13Σ+ 0 0 B(4Pg) + H(2Sg) b3Σ-, 15Σ-, 23Π, 15Π 29052.97 28644.99 + x
Table 2. Spectral constants of BH molecule in seven Λ-S states
View tableView in ArticleTable 2. Spectral constants of BH molecule in seven Λ-S states
State Te/cm-1 Re/nm ωe/cm-1 ωeχe/cm-1 Be/cm-1 αe/cm-1 De/eV Reference X1Σ+ 0 0.12321 2366.67 50.3906 12.0013 0.4385 3.6546 This work 0 —— 2364.66 47.7098 12.0257 0.4216 Exp.[ 8 ]0 0.12322 2366.73 49.3384 12.0255 0.4215 3.6436 ± 0.0037 Exp.[ 4 ]0 0.12295 2367.28 48.7782 12.0395 0.371 3.7137 Cal.[ 18 ]0 0.12301 2379 46.79 12.07 —— 3.70 Cal.[ 27 ]0 0.12327 2368.48 50.6957 12.11 0.4305 3.658 Cal.[ 28 ]a3Π 10665.64 0.11924 2607.06 66.5017 12.8349 0.4424 2.3333 This work x 0.119 2625.14 55.784 12.8931 0.4156 2.3867 Exp.[ 29 ]10944.32 0.11899 2625.97 59.4177 12.8919 0.4164 2.3507 Cal.[ 18 ]0.11913 2653 62.70 12.87 —— 2.38 Cal.[ 27 ]9557.67 0.11925 2598.98 46.63 12.94 0.4253 2.3135 Cal.[ 28 ]A1Π 23279.21 0.12250 2312.59 120.354 12.0403 0.5463 0.7704 This work 23135.44 0.12195 2251.46 56.5725 12.20035 0.5377 0.697 Exp.[ 20 ]23105.1 —— 2342.41 127.7618 12.19986 0.5367 0.7786±0.0037 Exp.[ 8 ]23203.52 0.12223 2253.28 36.831 11.8343 0.1163 0.8368 Cal.[ 18 ]22260.89 0.12267 2280.26 93.6233 12.229 0.61 0.7536 Cal.[ 28 ]b3Σ- 38008.34 0.12205 2409.58 56.5892 12.2346 0.4281 2.5465 This work x+27152.75 0.12163 2438.1 55.562 12.3426 0.4309 2.5987 Exp.[ 29 ]38238.63 0.12164 2440.89 54.4477 12.2508 0.3367 2.5959 Cal.[ 18 ]0.12256 2345 48.45 12.16 —— 2.54 Cal.[ 27 ]36859.52 0.12199 2428.33 55.409 12.284 0.4431 2.5403 Cal.[ 28 ]2 3Π 50264.31 0.19307 1276.56 19.2397 4.89611 0.031 1.0269 This work 50730.46 0.19215 1273.89 20.7896 4.94471 0.031 1.0467 Cal.[ 18 ]0.19338 1425 57.04 4.88 —— 1.04 Cal.[ 27 ]1 3Σ+ 51501.42 0.12593 —— —— —— —— 0.0030 This work 51738.07 0.12592 —— —— —— —— 0.0031 Cal.[ 18 ]1 5Σ- 57728.09 0.17118 605.238 166.874 6.38705 1.9330 0.1018 This work 58395.54 0.16981 634.868 167.676 6.51936 1.9264 0.1093 Cal.[ 18 ]
Table 3. Spectral constants of BD molecule in seven Λ-S states
View tableView in ArticleTable 3. Spectral constants of BD molecule in seven Λ-S states
State Te/cm-1 Re/nm ωe/cm-1 ωeχe/cm-1 Be/cm-1 αe/cm-1 De/eV Reference X1Σ+ 0 0.12360 1742.8677 28.4861 6.54 0.201 3.6546 This work 0 —— 1759 28 6.54 0.17 —— Exp.[ 6 ]0 0.12302 1703.26 28 6.542 0.171 3.5647 Exp.[ 26 ]0 0.12339 1728.5373 25.8089 6.503 0.1648 3.6265 Cal.[ 21 ]0 —— 1743.8160 26.7566 6.5351 0.1683 —— Cal.[ 14 ]A1Π 23279.21 0.12397 1627.76 41.03 6.50 0.26 0.7704 This work 23098.7 1680 43 6.653 0.28 Exp.[ 26 ]a3Π 10665.64 0.12041 1925.64 41.1623 6.8906 0.101 2.3533 This work 1 3Σ+ 51501.42 0.12593 —— —— —— —— 0.0020 This work 2 3Π 50264.31 0.19386 934.36 19.201 2.6584 0.016 1.0269 This work b3Σ- 38008.34 0.12310 1790.48 42.411 6.5923 0.153 2.5465 This work 1 5Σ- 57728.09 0.17950 371.83 74.3063 3.1010 1.073 0.1018 This work
Table 4. BH and its isotope BD molecule A1Π-X1Σ+ transition Einstein coefficients and F⁃ C factors
View tableView in ArticleTable 4. BH and its isotope BD molecule A1Π-X1Σ+ transition Einstein coefficients and F⁃ C factors
(A1Π-X1Σ+) υ''=0 υ''=1 υ''=2 υ''=3 υ''=4 υ''=5 BH υ'=0 Av'v'' 7.93×106 7.11×104 4.67×103 69.79 2.61 0.27 fv'v'' 0.9991 7.13×10-5 8.81×10-4 1.69×10-6 4.76×10-6 3.75×10-9 υ'=1 Av'v'' 8.48×104 6.75×106 4.12×104 1.30×104 14.80 1.40 fv'v'' 3.64×10-5 0.9891 5.83×10-3 4.90×10-3 9.97×10-5 1.98×10-5 υ'=2 Av'v'' 2.88×103 4.52×105 5.05×106 1.62×103 2.65×104 3.53 fv'v'' 8.70×10-4 8.33×10-3 0.9088 5.43×10-2 2.43×10-2 2.01×10-5 υ'=3 Av'v'' 2.00×103 1.33×103 1.34×106 2.52×106 6.65×104 4.56×104 fv'v'' 1.56×10-4 2.51×10-4 8.72×10-2 0.5783 0.1881 0.0979 BD υ'=0 Av'v'' 8.10×106 7.78×104 5.10×103 66.48 4.78 0.92 fv'v'' 0.9986 5.96×10-4 7.25×10-4 5.80×10-7 6.90×10-7 1.64×10-7 υ'=1 Av'v'' 3.44×104 7.28×106 6.02×104 1.48×104 1.58×102 11.23 fv'v'' 5.50×10-4 0.9950 1.04×10-3 3.37×10-3 2.41×10-5 5.53×10-6 υ'=2 Av'v'' 4.90×103 2.20×105 6.22×106 1.14×104 2.79×104 32.55 fv'v'' 7.65×10-4 1.59×10-3 0.9664 1.90×10-2 1.16×10-2 5.44×10-4 υ'=3 Av'v'' 2.82×103 4.95×103 7.26×105 4.66×106 1.15×104 5.41×104 fv'v'' 5.84×10-6 2.49×10-3 2.80×10-2 0.8398 8.25×10-2 3.99×10-2
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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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Received: Apr. 26, 2023
Accepted: --
Published Online: Dec. 22, 2023
The Author Email: LI Chuanliang (clli@tyust.edu.cn)
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