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CO分子四个电子态的振转谱:两种效应修正方法的比较

徐慧颖 刘勇 李仲缘 杨玉军 闫冰

CO分子四个电子态的振转谱:两种效应修正方法的比较

徐慧颖, 刘勇, 李仲缘, 杨玉军, 闫冰
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导出引用
  • 基于完全活性空间自洽场方法和多参考组态相互作用(multi-reference configuration interaction method,MRCI)方法,采用MRCI+Q/CBS(TQ5)+CV+SR(方法A)和aug-cc-pwCVnZ-DK(n=T,Q,5)(方法B)方案,分别计算了包含Davidson修正(+Q)、芯-价电子关联(core-valence correlation correction,CV)效应以及标量相对论(scalar relativistic,SR)效应的CO分子的基态X1∑+和激发态a3Π,a'3∑+和A1Π的势能曲线.在此基础上,获得了这些电子态的振-转谱.通过与实验结果比较发现:方法A适合a'3∑+和A1Π等较高激发态的振-转谱的计算,方法B更适合基态X1∑+和第一激发态a3Π的振-转谱的精细计算.该研究可以为其他小分子高精度振-转谱快速计算方案选择提供参考.
      通信作者: 杨玉军, yangyj@jlu.edu.cn;yanbing@jlu.edu.cn ; 闫冰, yangyj@jlu.edu.cn;yanbing@jlu.edu.cn
    • 基金项目: 国家重点研发计划(批准号:2017YFA0403300)、国家自然科学基金(批准号:11874177,11774129,11627807,11574114)和吉林省自然科学基金(批准号:20170101153JC)资助的课题.
    [1]

    Jong W A D, Harrison R J, Dixon D A 2001 J. Phys. Chem. 114 48

    [2]

    Peterson K A, Dunning Jr T H 2002 J. Phys. Chem. 117 10548

    [3]

    Abbiche K, Marakchi K, Komiha N, Francisco J S, Linguerri R, Hochlaf M 2014 Mol. Phys. 112 2633

    [4]

    Li R, Zhai Z, Zhang X M, Jin M X, Xu H F, Yan B 2015 J Quant. Spectrosc. Radiat. Transfer 157 42

    [5]

    Brion H, Moser C 1960 J. Phys. Chem. 32 1194

    [6]

    Clementi E 1963 J. Phys. Chem. 38 2248

    [7]

    Fraga S, Ransil B J 1962 J. Phys. Chem. 36 1127

    [8]

    Green S 1970 J. Phys. Chem. 52 3100

    [9]

    Grimaldi F, Lecourt A, Moser C 1967 Int. J. Quantum Chem. 1 153

    [10]

    Huo W M 1965 J. Phys. Chem. 43 624

    [11]

    Huo W M 1966 J. Phys. Chem. 45 1554

    [12]

    Hurley A C 1960 Rev. Mod. Phys. 32 400

    [13]

    Lefebvre B H, Moser C, Nesbet R K 1961 J. Phys. Chem. 34 1950

    [14]

    Lefebvre B H, Moser C, Nesbet R K 1961 J. Phys. Chem. 35 1702

    [15]

    Lefebvre B H, Moser C, Nesbet R K 1964 J. Mol. Spectrosc. 13 418

    [16]

    Merryman P, Moser C M, Nesbet R K 1960 J. Phys. Chem. 32 631

    [17]

    Nesbet R 1964 J. Phys. Chem. 40 3619

    [18]

    Nesbet R 1965 J. Phys. Chem. 43 4403

    [19]

    O'Neil S V, Schaefer Ⅲ H F 1970 J. Phys. Chem. 53 3994

    [20]

    Ransil B J 1960 Rev. Mod. Phys. 32 245

    [21]

    Siu A K Q, Davidson E R 1970 Int. J. Quantum. Chem. 4 223

    [22]

    Lu P F, Yan L, Yu Z Y, Gao Y F, Gao T 2013 Commun. Theor. Phys. 59 193

    [23]

    Shi D H, Li W T, Sun J F, Zhu Z L 2013 Int. J. Quantum. Chem. 113 934

    [24]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M 2012 Wiley. Interdiscip. Rev. Comput. Mol. Sci. 2 242

    [25]

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

    [26]

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

    [27]

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

    [28]

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

    [29]

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

    [30]

    Dunning Jr T H 1989 J. Phys. Chem. 90 1007

    [31]

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

    [32]

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

    [33]

    Hess B A 1986 Phys. Rev. A. 33 3742

    [34]

    Le Roy R J 2002 LEVEL75: A Computer Program for Solving the Radial Schrö dinger Equation for Bound and Quasibound Levels (Waterloo: University of Waterloo) Chemical Physics Research Report CP-665

    [35]

    Coxon J A, Hajigeorgiou P G 2004 J. Phys. Chem. 121 2992

    [36]

    Krupenie P H, Weissman S 1965 J. Phys. Chem. 43 1529

  • [1]

    Jong W A D, Harrison R J, Dixon D A 2001 J. Phys. Chem. 114 48

    [2]

    Peterson K A, Dunning Jr T H 2002 J. Phys. Chem. 117 10548

    [3]

    Abbiche K, Marakchi K, Komiha N, Francisco J S, Linguerri R, Hochlaf M 2014 Mol. Phys. 112 2633

    [4]

    Li R, Zhai Z, Zhang X M, Jin M X, Xu H F, Yan B 2015 J Quant. Spectrosc. Radiat. Transfer 157 42

    [5]

    Brion H, Moser C 1960 J. Phys. Chem. 32 1194

    [6]

    Clementi E 1963 J. Phys. Chem. 38 2248

    [7]

    Fraga S, Ransil B J 1962 J. Phys. Chem. 36 1127

    [8]

    Green S 1970 J. Phys. Chem. 52 3100

    [9]

    Grimaldi F, Lecourt A, Moser C 1967 Int. J. Quantum Chem. 1 153

    [10]

    Huo W M 1965 J. Phys. Chem. 43 624

    [11]

    Huo W M 1966 J. Phys. Chem. 45 1554

    [12]

    Hurley A C 1960 Rev. Mod. Phys. 32 400

    [13]

    Lefebvre B H, Moser C, Nesbet R K 1961 J. Phys. Chem. 34 1950

    [14]

    Lefebvre B H, Moser C, Nesbet R K 1961 J. Phys. Chem. 35 1702

    [15]

    Lefebvre B H, Moser C, Nesbet R K 1964 J. Mol. Spectrosc. 13 418

    [16]

    Merryman P, Moser C M, Nesbet R K 1960 J. Phys. Chem. 32 631

    [17]

    Nesbet R 1964 J. Phys. Chem. 40 3619

    [18]

    Nesbet R 1965 J. Phys. Chem. 43 4403

    [19]

    O'Neil S V, Schaefer Ⅲ H F 1970 J. Phys. Chem. 53 3994

    [20]

    Ransil B J 1960 Rev. Mod. Phys. 32 245

    [21]

    Siu A K Q, Davidson E R 1970 Int. J. Quantum. Chem. 4 223

    [22]

    Lu P F, Yan L, Yu Z Y, Gao Y F, Gao T 2013 Commun. Theor. Phys. 59 193

    [23]

    Shi D H, Li W T, Sun J F, Zhu Z L 2013 Int. J. Quantum. Chem. 113 934

    [24]

    Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M 2012 Wiley. Interdiscip. Rev. Comput. Mol. Sci. 2 242

    [25]

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

    [26]

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

    [27]

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

    [28]

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

    [29]

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

    [30]

    Dunning Jr T H 1989 J. Phys. Chem. 90 1007

    [31]

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

    [32]

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

    [33]

    Hess B A 1986 Phys. Rev. A. 33 3742

    [34]

    Le Roy R J 2002 LEVEL75: A Computer Program for Solving the Radial Schrö dinger Equation for Bound and Quasibound Levels (Waterloo: University of Waterloo) Chemical Physics Research Report CP-665

    [35]

    Coxon J A, Hajigeorgiou P G 2004 J. Phys. Chem. 121 2992

    [36]

    Krupenie P H, Weissman S 1965 J. Phys. Chem. 43 1529

  • 引用本文:
    Citation:
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出版历程
  • 收稿日期:  2018-08-01
  • 修回日期:  2018-08-29
  • 刊出日期:  2018-11-05

CO分子四个电子态的振转谱:两种效应修正方法的比较

    基金项目: 

    国家重点研发计划(批准号:2017YFA0403300)、国家自然科学基金(批准号:11874177,11774129,11627807,11574114)和吉林省自然科学基金(批准号:20170101153JC)资助的课题.

摘要: 基于完全活性空间自洽场方法和多参考组态相互作用(multi-reference configuration interaction method,MRCI)方法,采用MRCI+Q/CBS(TQ5)+CV+SR(方法A)和aug-cc-pwCVnZ-DK(n=T,Q,5)(方法B)方案,分别计算了包含Davidson修正(+Q)、芯-价电子关联(core-valence correlation correction,CV)效应以及标量相对论(scalar relativistic,SR)效应的CO分子的基态X1∑+和激发态a3Π,a'3∑+和A1Π的势能曲线.在此基础上,获得了这些电子态的振-转谱.通过与实验结果比较发现:方法A适合a'3∑+和A1Π等较高激发态的振-转谱的计算,方法B更适合基态X1∑+和第一激发态a3Π的振-转谱的精细计算.该研究可以为其他小分子高精度振-转谱快速计算方案选择提供参考.

English Abstract

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