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SiS低激发态势能曲线和光谱性质的全电子组态相互作用方法研究

李瑞 张晓美 李奇楠 罗旺 金明星 徐海峰 闫冰

SiS低激发态势能曲线和光谱性质的全电子组态相互作用方法研究

李瑞, 张晓美, 李奇楠, 罗旺, 金明星, 徐海峰, 闫冰
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  • 基于全电子的相关一致极化4-(aug-cc-pwCVQZ-DK)基组,采用高精度的多参考组态相互作用方法计算了SiS自由基与最低的解离极限Si(3Pg)+S(3Pg)对应的18个-S电子态的势能曲线. 计算中考虑了标量相对论效应以及Si(2s22p6)和S(2s22p6)内壳层电子产生的关联效应. 基于计算的势能曲线,拟合出了束缚态的光谱参数,包括平衡核间距Re,绝热激发能Te,振动常数e和ee,平衡转动常数Be;并分析了束缚态在不同键长位置处的电子组态. 计算了18个-S态的电偶极矩函数,阐明了电子态的组态变化对电偶极矩的影响. 给出了包含b3和A1态的自旋-轨道矩阵元随核间距变化的曲线,分析了邻近的电子激发态对b3和A1态的扰动. 计算了A1-X1+和E1+X1+跃迁的跃迁偶极矩和Franck-Condon因子,讨论了A1和E1+的最低五个振动能级的辐射寿命.
    • 基金项目: 国家自然科学基金(批准号:11074095,11274140)、齐齐哈尔市科学技术计划项目(批准号:GYGG-201209-1)和黑龙江省自然基金(批准号:F201335)资助的课题.
    [1]

    Yan B, Pan S F, Wang Z G, Yu J H 2006 Acta Phys. Sin. 55 1736 (in Chinese)[闫冰, 潘守甫, 王志刚, 于俊华 2006 物理学报 55 1736]

    [2]

    Yan B, Pan S F 2008 Chin. Phys. B 17 1501

    [3]

    Yan B, Zhang Y J 2013 Chin. Phys. B 22 023103

    [4]

    Gao X Y, You K, Zhang X M, Liu Y L, Liu Y F 2013 Acta Phys. Sin. 62 233302 (in Chinese)[高雪艳, 尤凯, 张晓美, 刘彦磊, 刘玉芳 2013 物理学报 62 233302]

    [5]

    Glassgold A E 1996 Annu. Rev. Astron. Astrophys. 34 241

    [6]

    Ziurys L M 2006 Proc. Natl. Acad. Sci. 103 12274

    [7]

    Woodall J, Agúndez M, Markwick-Kemper A J, Millar T J 2007 Astron. Astrophys. 466 1197

    [8]

    Barrow R F, Jevons W 1938 Proc. R. Soc. A: Math. Phys. Eng. Sci. 169 45

    [9]

    Robinson S J Q, Barrow R F 1954 Proc. Phys. Soc. Sect. A 67 95

    [10]

    Nilheden G 1956 Ark. Fys. 10 19

    [11]

    Bredohl H, Cornet R, Dubois I, Wilderia D 1975 J. Phys. B At. Mol. Phys. 8 259

    [12]

    Katti P H, Korwar V M 1975 Acta Phys. Acad. Sci. Hung. 39 145

    [13]

    Linton C 1980 J. Mol. Spectrosc. 80 279

    [14]

    Harris S M, Gottscho R A, Field R W, Barrow R F 1982 J. Mol. Spectrosc. 91 35

    [15]

    Sanz M E, McCarthy M C, Thaddeus P 2003 J. Chem. Phys. 119 11715

    [16]

    Mller H S P, McCarthy M C, Bizzocchi L, Gupta H, Esser S, Lichau H, Caris M, Lewen F, Hahn J, Degli Esposti C, Schlemmer S, Thaddeus P 2007 Phys. Chem. Chem. Phys. 9 1579

    [17]

    Li S, Moncrieff D, Zhao J, Brown F B 1988 Chem. Phys. Lett. 151 403

    [18]

    Chattopadhyaya S, Chattopadhyay A, Das K K 2002 J. Phys. Chem. A 106 833

    [19]

    Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, J ørgensen P 2005 J. Chem. Phys. 123 184107

    [20]

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

    [21]

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

    [22]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar K R, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Neill D P, Palmieri P, Peng D, Pflger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M 2010 MOLPRO: a package of ab initio programs

    [23]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [24]

    Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053

    [25]

    Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259

    [26]

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

    [27]

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

    [28]

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

    [29]

    Douglas M, Kroll N M 1974 Ann. Phys. 82 89

    [30]

    Hess B A 1986 Phys. Rev. A 33 3742

    [31]

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

    [32]

    Le Roy R J 2002 LEVEL 7.5: a Computer Program for Solving the Radial Schröinger Equation for Bound and Quasibound Levels (University of Waterloo, Chemical Physics Research Report CP-655)

    [33]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) pp608-609

    [34]

    Green G J, Gole J L 1980 Chem. Phys. 46 67

    [35]

    Murty A N, Curl Jr. R F 1969 J. Mol. Spectrosc. 30 102

    [36]

    Sunanda K, Gopal S, Shetty B J, Lakshminarayana G 1989 J. Quant. Spectrosc. Radiat. Transf. 42 631

  • [1]

    Yan B, Pan S F, Wang Z G, Yu J H 2006 Acta Phys. Sin. 55 1736 (in Chinese)[闫冰, 潘守甫, 王志刚, 于俊华 2006 物理学报 55 1736]

    [2]

    Yan B, Pan S F 2008 Chin. Phys. B 17 1501

    [3]

    Yan B, Zhang Y J 2013 Chin. Phys. B 22 023103

    [4]

    Gao X Y, You K, Zhang X M, Liu Y L, Liu Y F 2013 Acta Phys. Sin. 62 233302 (in Chinese)[高雪艳, 尤凯, 张晓美, 刘彦磊, 刘玉芳 2013 物理学报 62 233302]

    [5]

    Glassgold A E 1996 Annu. Rev. Astron. Astrophys. 34 241

    [6]

    Ziurys L M 2006 Proc. Natl. Acad. Sci. 103 12274

    [7]

    Woodall J, Agúndez M, Markwick-Kemper A J, Millar T J 2007 Astron. Astrophys. 466 1197

    [8]

    Barrow R F, Jevons W 1938 Proc. R. Soc. A: Math. Phys. Eng. Sci. 169 45

    [9]

    Robinson S J Q, Barrow R F 1954 Proc. Phys. Soc. Sect. A 67 95

    [10]

    Nilheden G 1956 Ark. Fys. 10 19

    [11]

    Bredohl H, Cornet R, Dubois I, Wilderia D 1975 J. Phys. B At. Mol. Phys. 8 259

    [12]

    Katti P H, Korwar V M 1975 Acta Phys. Acad. Sci. Hung. 39 145

    [13]

    Linton C 1980 J. Mol. Spectrosc. 80 279

    [14]

    Harris S M, Gottscho R A, Field R W, Barrow R F 1982 J. Mol. Spectrosc. 91 35

    [15]

    Sanz M E, McCarthy M C, Thaddeus P 2003 J. Chem. Phys. 119 11715

    [16]

    Mller H S P, McCarthy M C, Bizzocchi L, Gupta H, Esser S, Lichau H, Caris M, Lewen F, Hahn J, Degli Esposti C, Schlemmer S, Thaddeus P 2007 Phys. Chem. Chem. Phys. 9 1579

    [17]

    Li S, Moncrieff D, Zhao J, Brown F B 1988 Chem. Phys. Lett. 151 403

    [18]

    Chattopadhyaya S, Chattopadhyay A, Das K K 2002 J. Phys. Chem. A 106 833

    [19]

    Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, J ørgensen P 2005 J. Chem. Phys. 123 184107

    [20]

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

    [21]

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

    [22]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar K R, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Neill D P, Palmieri P, Peng D, Pflger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M 2010 MOLPRO: a package of ab initio programs

    [23]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [24]

    Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053

    [25]

    Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259

    [26]

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

    [27]

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

    [28]

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

    [29]

    Douglas M, Kroll N M 1974 Ann. Phys. 82 89

    [30]

    Hess B A 1986 Phys. Rev. A 33 3742

    [31]

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

    [32]

    Le Roy R J 2002 LEVEL 7.5: a Computer Program for Solving the Radial Schröinger Equation for Bound and Quasibound Levels (University of Waterloo, Chemical Physics Research Report CP-655)

    [33]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) pp608-609

    [34]

    Green G J, Gole J L 1980 Chem. Phys. 46 67

    [35]

    Murty A N, Curl Jr. R F 1969 J. Mol. Spectrosc. 30 102

    [36]

    Sunanda K, Gopal S, Shetty B J, Lakshminarayana G 1989 J. Quant. Spectrosc. Radiat. Transf. 42 631

  • 引用本文:
    Citation:
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出版历程
  • 收稿日期:  2014-01-09
  • 修回日期:  2014-04-02
  • 刊出日期:  2014-06-05

SiS低激发态势能曲线和光谱性质的全电子组态相互作用方法研究

  • 1. 齐齐哈尔大学理学院, 齐齐哈尔 161006;
  • 2. 吉林大学原子与分子物理研究所, 长春 130012
    基金项目: 

    国家自然科学基金(批准号:11074095,11274140)、齐齐哈尔市科学技术计划项目(批准号:GYGG-201209-1)和黑龙江省自然基金(批准号:F201335)资助的课题.

摘要: 基于全电子的相关一致极化4-(aug-cc-pwCVQZ-DK)基组,采用高精度的多参考组态相互作用方法计算了SiS自由基与最低的解离极限Si(3Pg)+S(3Pg)对应的18个-S电子态的势能曲线. 计算中考虑了标量相对论效应以及Si(2s22p6)和S(2s22p6)内壳层电子产生的关联效应. 基于计算的势能曲线,拟合出了束缚态的光谱参数,包括平衡核间距Re,绝热激发能Te,振动常数e和ee,平衡转动常数Be;并分析了束缚态在不同键长位置处的电子组态. 计算了18个-S态的电偶极矩函数,阐明了电子态的组态变化对电偶极矩的影响. 给出了包含b3和A1态的自旋-轨道矩阵元随核间距变化的曲线,分析了邻近的电子激发态对b3和A1态的扰动. 计算了A1-X1+和E1+X1+跃迁的跃迁偶极矩和Franck-Condon因子,讨论了A1和E1+的最低五个振动能级的辐射寿命.

English Abstract

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