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基于R矩阵理论的气体分子弹性碰撞截面计算及其与绝缘强度关联分析

张兴义 杨帅 尚述祥 吴少博 王航 肖集雄

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基于R矩阵理论的气体分子弹性碰撞截面计算及其与绝缘强度关联分析

张兴义, 杨帅, 尚述祥, 吴少博, 王航, 肖集雄

R-matrix theory based calculation of elastic cross-sections of gas molecules and analysis of its correlation with insulation strength

Zhang Xing-Yi, Yang Shuai, Shang Shu-Xiang, Wu Shao-Bo, Wang Hang, Xiao Ji-Xiong
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  • 弹性碰撞截面是研究粒子间相互作用的关键参数之一, 有助于揭示气体绝缘的微观机理. 本文基于 R 矩阵理论计算了24种气体分子在0—15 eV下的弹性碰撞截面, 提取了最低共振态能量、峰值等截面特征参数. 对比了SF6, CF2Cl2, i-C3F7CN碰撞截面的计算值与实验值, 首次给出了i-C3F7CN在0—1 eV的低能碰撞截面; 分析了F取代和碳链长度对截面参数的影响, 最终研究了截面特征与绝缘强度间的关联性. 结果表明, 计算得到的各分子最低shape共振态能量与现有研究数据一致, 均方误差为0.181; F取代时, 共振态能量逐渐增大、峰值逐渐减小; 碳链延长则与之相反. 分子最低共振态能量、截面峰值与气体绝缘强度有较强关联, 分子的最低共振态能量越低, 对应的截面峰值越大, 其绝缘强度越高. 通过分析分子中低能弹性碰撞截面特征, 可定性评估气体绝缘强度.
    The elastic collision cross-section is a key parameter in the study of inter-particle interactions, and it helps to reveal the microscopic mechanism of gas insulation. For this reason, based on the R -matrix theory, the elastic collision cross-sections of 24 gas molecules at 0-15 eV are calculated , and cross-section characteristic parameters of the lowest resonance state energy and its peak are extracted. Then the calculated and experimental values of SF6, CF2Cl2, and i-C3F7CN cross-sections are compared, and the low-energy cross-section data of i-C3F7CN at 0–1 eV are given. Furthermore the effects of Cl-substitution and carbon chain length on the cross-section parameters are analysed. Finally the correlation between cross-section characteristic parameters and insulation strength is investigated. The results show that the lowest shape resonance state energy for each molecule is in better agreement with the existing data within a mean square error of 0.181. For the F-substitution, the resonance energy gradually increases but the peak value gradually decreases, which the carbon chain extension is the opposite to: the resonance state energy gradually decreases but the peak value gradually increases. The lowest resonance energy and peak value are strongly related to the insulation strength. The lower its lowest resonance energy and the larger the corresponding peak value, the higher the molecular insulation strength is. The relevant data can theoretically supplement existing experimental data. This study provides low energy cross-section properties of various insulating gas molecules, which can be useful for qualitatively evaluating the insulating properties of gas molecules and quickly screening SF6 alternative gases.
  • 图 1  R矩阵内外区划分示意图

    Fig. 1.  Schematic diagram of dividing the inner and outer of the R-matrix method.

    图 2  SF6分子shape共振和core-excited共振

    Fig. 2.  SF6 molecular shape resonance and core-excited resonance.

    图 3  SF6计算结果 (a) 弹性碰撞截面; (b)本征相位曲线图

    Fig. 3.  Calculation results of SF6: (a) Elastic collision cross-section; (b) eigenphases diagrams.

    图 4  CF2Cl2计算结果 (a) 弹性碰撞截面; (b)本征相位曲线图

    Fig. 4.  Calculation results of CF2Cl2: (a) Elastic collision cross-section; (b) eigenphases diagrams.

    图 5  i-C3F7CN计算结果 (a) 弹性碰撞截面; (b)本征相位曲线图

    Fig. 5.  Calculation results of i-C3F7CN: (a) Elastic collision cross-section; (b) eigenphases diagrams.

    图 6  F取代分子的计算结果 (a) 弹性碰撞截面; (b)本征相位曲线图

    Fig. 6.  Calculation results of F-substituted molecules: (a) Elastic collision cross-section; (b) eigenphases diagrams.

    图 8  截面特征参数随绝缘强度变化的趋势图 (a) F取代; (b) 延长碳链; (c) 24 种分子散点图

    Fig. 8.  Trend of cross-section characteristic parameters with insulation strength: (a) F-substituted molecules; (b) carbon chain extended molecules; (c) 24 molecular scatter plots.

    图 7  碳链延长分子的计算结果 (a) 弹性碰撞截面; (b)本征相位曲线图

    Fig. 7.  Calculation results of carbon chain extended molecules: (a) Elastic collision cross-section; (b) eigenphases diagrams.

    表 1  0—1.0 eV范围i-C3F7CN的碰撞截面

    Table 1.  Collision cross-section of i-C3F7CN in the range of 0—1.0 eV.

    能量/eV碰撞截面/
    (10–16 cm2)
    能量/eV碰撞截面/
    (10–16 cm2)
    0.01658.580.4071.53
    0.03227.430.4564.89
    0.05143.860.5062.12
    0.07106.450.5559.14
    0.0988.120.6057.83
    0.1084.860.6555.08
    0.1295.240.7052.86
    0.15230.070.7552.25
    0.16262.530.8051.21
    0.17241.620.8549.85
    0.19179.530.9049.37
    0.21135.730.9548.59
    0.23115.261.0047.95
    0.25105.811.0547.36
    0.2794.791.1049.97
    0.3090.091.1483.43
    0.3579.551.1571.23
    下载: 导出CSV

    表 2  基于R矩阵计算的分子碰撞截面特征参数与分子相对绝缘强度数据

    Table 2.  Characteristic parameters of molecular cross-sections based on R-matrix method and relative insulating strength.

    分子 最低共振态
    位置/eV
    实验值或
    计算值/eV
    峰值/
    (10–16 cm2)
    Er 分子 最低共振态
    位置/eV
    实验值或
    计算值/eV
    峰值/
    (10–16 cm2)
    Er
    CO2 3.33 3.14[49] 35.08 0.35 CF4 8.02 8.87[44] 27.67 0.41
    N2 1.81 2.32[50] 65.81 0.38 C2F6 4.90 4.60[53] 39.10 0.78
    CO 1.62 1.50[51] 73.01 0.40 C3F8 3.73 3.34[53] 51.50 0.98
    BF3 3.46 3.88[52] 22.23 0.40 C4F10 2.81 2.37[53] 68.10 1.36
    N2O 1.03 2.34[49] 100.21 0.47 C5F12 1.68 1.64[53] 76.69 1.75
    SF6 0.72 0.85[42] 60.66 1.00 SO2 4.40 2.87[49] 19.88 1.00
    i-C3F7CN 0.16 0.14[42] 262.53 2.20 CFCl3 0.20 0.26[42] 241.77 1.72
    CF3Cl 1.65 2.00[44] 47.67 0.53 CF2Cl2 0.96 1.02[42] 63.59 1.10
    CCl4 0.12 ~0.0[43] 306.07 2.36 CH3CN 2.73 2.82[47] 64.72 0.80
    C2F5CN 0.69 1.40[54] 109.81 2.18 CH2Cl2 0.98 1.23[55] 81.98 0.60
    CH3Cl 3.14 3.45[55] 33.96 0.31 CHCl3 0.33 0.35[55] 184.43 1.67
    C2H2 2.65 2.60[56] 54.70 0.42 c-C4F8 0.55 0.45[57] 73.36 1.25
    下载: 导出CSV
  • [1]

    满林坤, 邓云坤, 肖登明 2017 高电压技术 43 788

    Man L K, DENG Y K, XIAO D M 2017 High Voltage Eng. 43 788

    [2]

    田双双, 张晓星, 肖淞, 卓然, 王邸博, 邓载韬, 李祎 2018 中国电机工程学报 38 3215

    Tian S S, Zhang X X, Xiao S, Zhuo R, Wang D B, Deng Z T, Li Y 2018 Proc. CSEE 38 3125

    [3]

    胡世卓, 周文俊, 郑宇, 喻剑辉, 张天然, 王凌志 2019 高电压技术 45 3562

    Hu S Z, Zhou W J, Zheng Y, Yu J H, Zhang T R, Wang L Z 2019 High Voltage Eng. 45 3562

    [4]

    熊嘉宇, 张博雅, 李兴文, 杨韬, 徐宁 2021 中国电机工程学报 41 759

    Xiong J Y, Zhang B Y, Li X W, Yang T, Xu N 2021 Proc. CSEE 41 759

    [5]

    郑宇, 周文俊, 朱太云, 任书波, 喻剑辉 2023 高电压技术 49 946

    Zheng Y, Zhou W J, Zhu T Y, Ren S B, Yu J H 2023 High Voltage Eng. 49 946

    [6]

    宋佳洁, 李晓昂, 吕玉芳, 袁勰雨, 张乔根, 苏镇西 2020 高电压技术 46 1372

    Song J J, Li X A, LÜ Y F, Yuan X Y, Zhang Q G, Su Z X 2020 High Voltage Eng. 46 1372

    [7]

    张震, 林莘, 余伟成, 徐建源, 张佳, 苏镇西 2020 高电压技术 46 250

    Zhang Z, Lin X, Yu W C, Xu J Y, Zhang J, Su Z X 2020 High Voltage Eng. 46 250

    [8]

    王宝山, 余小娟, 侯华, 周文俊, 罗运柏 2020 电工技术学报 35 21

    Wang B S, Yu X J, Hou H, Zhou W J, Luo Y B 2020 Trans. Chin. Electr. Soc. 35 21

    [9]

    张闹闹, 杨帅, 刘关平, 王航, 肖集雄 2022 高电压技术 48 4323

    Zhang N N, Yang S, Liu G P, Wang H, Xiao J X 2022 High Voltage Eng. 48 4323

    [10]

    刘关平, 杨帅, 张闹闹, 王航, 肖集雄 2022 高电压技术 48 2208

    Liu G P, Yang S, Zhang N N, Wang H, Xiao J X 2022 High Voltage Eng. 48 2208

    [11]

    Zhang X Y, Yang S, Liu G P, Wu R, Wu S B 2023 J. Mol. Model. 29 224Google Scholar

    [12]

    李鑫涛, 林莘, 徐建源, 李璐维, 陈会利 2017 电工技术学报 32 42

    Li X T, Lin S, Xu J Y, Li L W, Chen H L 2017 Trans. Chin. Electr. Soc. 32 42

    [13]

    孙安邦, 李晗蔚, 许鹏, 张冠军 2017 物理学报 66 195101Google Scholar

    Sun A B, Li H W, Xu P, Zhang G J 2017 Acta Phys. Sin. 66 195101Google Scholar

    [14]

    Lucchese R R, Gianturco F A 1996 Int. Rev. Phys. Chem. 15 429Google Scholar

    [15]

    Berrington K A, Eissner W B, Norrington P H 1995 Comput. Phys. Commun. 92 290Google Scholar

    [16]

    Burke P G, Noble C J, Burke V M 2007 Adv. Atom. Mol. Opt. Phy. 54 237

    [17]

    Schneider B I, Rescigno T N 1988 Phys. Rev. A 37 3749Google Scholar

    [18]

    Takatsuka T, McKoy V 1981 Phys. Rev. A 24 2473Google Scholar

    [19]

    Meyer H D 1994 Chem. Phys. Lett. 223 465Google Scholar

    [20]

    Wang K D, Meng J, Liu Y F, Sun J F 2015 J. Phys. B-At. Mol. Opt. 48 155202Google Scholar

    [21]

    Epée E D M, Motapon O, Darby-Lewis D, Tennyson J 2017 J. Phys. B-At. Mol. Opt. 50 115203Google Scholar

    [22]

    Alexandra L, Jimena D G 2019 J. Chem. Phys. 150 064307Google Scholar

    [23]

    Carr J M, Galiatsatos P G, Gorfinkiel J D, Harvey A G, Lysaght M A, Madden D, Mašín Z, Plummer M, Tennyson J, Varambhia H N 2012 Eur. Phys. J. D 66 58Google Scholar

    [24]

    Tennyson J 2010 Phys. Rep. 491 29Google Scholar

    [25]

    Wigner E P 1946 Phys. Rev. 70 15Google Scholar

    [26]

    Burke P G, Hibbert A, Robb W D 1971 J. Phys. B-At Mol. Opt. 4 153

    [27]

    Bai J Z, Ban Y, Bian J G, Cai X, Chang J F, Chen H F, Chen H S, Chen J, Chen J, Chen J C, Chen Y B, Chi S P 2003 Phys. Rev. Lett. 91 022001Google Scholar

    [28]

    Fabrikant I I, Eden S, Mason N J 2017 Adv. Atom. Mol. Opt. Phy. 66 545

    [29]

    Thodika M, Mackouse N, Matsika S 2020 J. Phys. Chem. A 124 9011Google Scholar

    [30]

    Schulz G J 1973 Rev. Mod. Phys. 45 423Google Scholar

    [31]

    CCCBDB http://cccbdb.nist.gov [2024-9-25]

    [32]

    Frisch M J, Trucks G W, Schlegel H B 2017 Gaussian 16 Users Reference (Wallingford USA: Gaussian) pp33-57

    [33]

    Chen R, Zhang L, Luo X L, Liang G M 2021 Comput. Theor. Chem. 1203 11348

    [34]

    Bach R D, Schlegel H B 2021 J. Phys. Chem. A. 125 5014Google Scholar

    [35]

    Goswami B, Antony B 2014 RSC Adv. 4 30953Google Scholar

    [36]

    Limao-Vieira P, Blanco F, Oller J C, Muñoz A, Pérez J M, Vinodkumar M, García G, Mason N J 2005 Phys. Rev. A 71 2720

    [37]

    Christophorou L G, Olthoff J K 2000 J. Phys. Chem. Ref. Data 29 267Google Scholar

    [38]

    Kennerlya R E, Bonham R A, McMillan M 1979 J. Chem. Phys. 70 2039Google Scholar

    [39]

    Makochekanwa C, Kimura M, Sueoka O 2004 Phys. Rev. A 70 022702Google Scholar

    [40]

    Dababneh M S, Hsieh Y F, Kauppila W E 1988 Phys. Rev. A 38 1207Google Scholar

    [41]

    Wang C L, Bridgette C, Wang Y, Sun H, Tennyson J 2021 J. Phys. B-At. Mol. Opt. 54 025202Google Scholar

    [42]

    夏涵怡, 杨帅, 王航, 肖集雄 2023 高电压技术 49 4563

    Xia H Y, Yang S, Wang H, Xiao J X 2023 High Voltage Eng. 49 4563

    [43]

    Christophorou L G, Olthoff J K, Wang Y 2009 J. Phys. Chem. Ref. Data 26 1205

    [44]

    Jones R K 1986 J. Chem. Phys. 84 813Google Scholar

    [45]

    Underwood-Lemons T, Winkler D C, Tossell J A, Moore J H 1994 J. Chem. Phys. 100 9117Google Scholar

    [46]

    Zhang J W, Sinha N, Jiang M, Wang H G, Li Y D, Antony B, Liu C L 2022 IEEE T. Dielect. El. In. 29 1005Google Scholar

    [47]

    Hitchcock A P, Tronc M, Modelli A 1989 J. ChemInform. 20 3068

    [48]

    Devins J 1980 IEEE T. El. In. 15 81

    [49]

    Sanche L, Schulz G J 1973 J. Chem. Phys. 58 479Google Scholar

    [50]

    Berman M, Hernan E, Cederbaum L S 1983 Phys. Rev. A 28 1363Google Scholar

    [51]

    Ehrhardt H, Langhans L, Linder F 1968 Phys. Rev. 173 222Google Scholar

    [52]

    Hien X P, Jeon B, Tuan A D 2013 J. Phys. Soc. Jap. 82 03430

    [53]

    Ishii I, McLaren R, Hitchcock A P 1988 Can. J. Chem. 66 2104Google Scholar

    [54]

    Thynne J C J, Harland P W 1973 Int. J. Mass Spectrom 11 399

    [55]

    Burrow P D, Modelli A, Chiu N S 1982 J. Chem. Phys. 77 2699Google Scholar

    [56]

    Jordan D K, Burrow D P 1987 Chem. Rev. 87 557Google Scholar

    [57]

    Harland P W, Thynne J C J 1957 Int. J. Mass Spectrom 10 11

    [58]

    Fieller E C, Hartley H O, Pearson E S 1957 Biometrika 44 470Google Scholar

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