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基于ab initio计算的CF-离子低激发态光谱性质研究

周锐 李传亮 和小虎 邱选兵 孟慧艳 李亚超 赖云忠 魏计林 邓伦华

基于ab initio计算的CF-离子低激发态光谱性质研究

周锐, 李传亮, 和小虎, 邱选兵, 孟慧艳, 李亚超, 赖云忠, 魏计林, 邓伦华
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  • 基于相关一致基组aug-cc-pV5Z,采用高精度的内收缩多参考组态相互作用方法计算了CF-离子两个最低解离极限C(3P2)+F-(1S0)和C(1D2)+F-(1S0)对应的5个Λ-S态(X3Σ-,a1Δ,b1Σ+,A3Π和c31Π)的势能曲线.计算中考虑了Davidson修正和标量相对论修正以提高数据的可靠性.根据Λ-S态的势能曲线,求解径向薛定谔方程得到振转能级,通过拟合获得了这些电子态的光谱常数.此外,研究了5个Λ-S态的电偶极矩随核间距变化的曲线,分析了电子态的组态变化对电偶极矩的影响.计算了A3Π-X3Σ-的跃迁偶极矩和Franck-Condon因子,获得了A3Π的5个最低振动能级的辐射寿命,分析了两个电子态之间的跃迁特性,并给出了振子强度.最后,研究了A3Π态的预解离机理,并计算得到了高振动能级的解离寿命.
      通信作者: 李传亮, clli@tyust.edu.cn
    • 基金项目: 国家自然科学基金(批准号:11504256)、中国科学院时间频率基准重点实验室开放基金、精密光谱科学与技术国家重点实验室开放课题、山西省高等学校科技创新项目(批准号:2014146,2015166)和晋城市科技攻关项目(批准号:1201501004-22)资助的课题.
    [1]

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    [2]

    Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37

    [3]

    Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1

    [4]

    Reid C J 1996 Chem. Phys. 210 501

    [5]

    Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1

    [6]

    Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318

    [7]

    Faber K T, Malloy K J 1992 Boston:Academic Press 37 79

    [8]

    Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343

    [9]

    Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748

    [10]

    MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767

    [11]

    Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191

    [12]

    Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22

    [13]

    MorrisR A 1992 J. Chern. Phys. 97 2372

    [14]

    Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329

    [15]

    O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666

    [16]

    Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220

    [17]

    Gutsev G L 1992 Chem. Phys. 163 59

    [18]

    Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849

    [19]

    Ricca A 1999 J. Phys. Chem. A 103 1876

    [20]

    Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354

    [21]

    Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17

    [22]

    Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49

    [23]

    Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300

    [24]

    Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]

    [25]

    Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978

    [26]

    Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373

    [27]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

    [28]

    Richartz A, Buenker R J 1978 Chem. Phys. 28 305

    [29]

    Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037

    [30]

    Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945

    [31]

    Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [32]

    Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514

    [33]

    Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823

    [34]

    Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)

    [35]

    Zou W L, Liu W J 2005 J. Comput. Chem. 26 106

    [36]

    Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57

    [37]

    Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页

    [38]

    Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164

    [39]

    Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]

    [40]

    Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]

    [41]

    Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138

  • [1]

    Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377

    [2]

    Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37

    [3]

    Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1

    [4]

    Reid C J 1996 Chem. Phys. 210 501

    [5]

    Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1

    [6]

    Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318

    [7]

    Faber K T, Malloy K J 1992 Boston:Academic Press 37 79

    [8]

    Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343

    [9]

    Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748

    [10]

    MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767

    [11]

    Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191

    [12]

    Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22

    [13]

    MorrisR A 1992 J. Chern. Phys. 97 2372

    [14]

    Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329

    [15]

    O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666

    [16]

    Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220

    [17]

    Gutsev G L 1992 Chem. Phys. 163 59

    [18]

    Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849

    [19]

    Ricca A 1999 J. Phys. Chem. A 103 1876

    [20]

    Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354

    [21]

    Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17

    [22]

    Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49

    [23]

    Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300

    [24]

    Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]

    [25]

    Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978

    [26]

    Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373

    [27]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

    [28]

    Richartz A, Buenker R J 1978 Chem. Phys. 28 305

    [29]

    Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037

    [30]

    Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945

    [31]

    Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [32]

    Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514

    [33]

    Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823

    [34]

    Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)

    [35]

    Zou W L, Liu W J 2005 J. Comput. Chem. 26 106

    [36]

    Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57

    [37]

    Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页

    [38]

    Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164

    [39]

    Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]

    [40]

    Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]

    [41]

    Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138

  • 引用本文:
    Citation:
计量
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出版历程
  • 收稿日期:  2016-09-01
  • 修回日期:  2016-10-23
  • 刊出日期:  2017-01-20

基于ab initio计算的CF-离子低激发态光谱性质研究

  • 1. 太原科技大学应用科学学院, 太原 030024;
  • 2. 华东师范大学, 精密光谱科学与技术国家重点实验室, 上海 200062
  • 通信作者: 李传亮, clli@tyust.edu.cn
    基金项目: 

    国家自然科学基金(批准号:11504256)、中国科学院时间频率基准重点实验室开放基金、精密光谱科学与技术国家重点实验室开放课题、山西省高等学校科技创新项目(批准号:2014146,2015166)和晋城市科技攻关项目(批准号:1201501004-22)资助的课题.

摘要: 基于相关一致基组aug-cc-pV5Z,采用高精度的内收缩多参考组态相互作用方法计算了CF-离子两个最低解离极限C(3P2)+F-(1S0)和C(1D2)+F-(1S0)对应的5个Λ-S态(X3Σ-,a1Δ,b1Σ+,A3Π和c31Π)的势能曲线.计算中考虑了Davidson修正和标量相对论修正以提高数据的可靠性.根据Λ-S态的势能曲线,求解径向薛定谔方程得到振转能级,通过拟合获得了这些电子态的光谱常数.此外,研究了5个Λ-S态的电偶极矩随核间距变化的曲线,分析了电子态的组态变化对电偶极矩的影响.计算了A3Π-X3Σ-的跃迁偶极矩和Franck-Condon因子,获得了A3Π的5个最低振动能级的辐射寿命,分析了两个电子态之间的跃迁特性,并给出了振子强度.最后,研究了A3Π态的预解离机理,并计算得到了高振动能级的解离寿命.

English Abstract

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