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采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数

王杰敏 孙金锋

采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数

王杰敏, 孙金锋
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  • 采用内收缩多参考组态相互作用方法和相关一致基对AsN(X 1 +)自由基的势能曲线进行了研究. 计算过程中对两原子分别采用不同基组,As原子为aug-cc-pV5Z基组,N原子为aug-cc-pV6Z基组. 通过最小二乘法将势能曲线拟合成Murrell-Sorbie函数,并进一步计算得到AsN(X 1 +)自由基的光谱常数.光谱常数分别为De=4.97 eV,Re=0.16259 nm, e=1061.14 cm-1, exe=5.4715 cm-1, Be=0.53919 cm-1和e=0.003409 cm-1. 通过比较发现它们与实验值符合非常好. 利用得到的解析势能函数, 求解双原子分子核运动的径向Schrdinger方程, 找到了J=0时该自由基存在的全部67个振动态. 对于每一振动态, 分别计算了振动能级、经典转折点、惯性转动常数和离心畸变常数. 与实验结果比较后发现,计算结果达到了很高的计算精度.
    • 基金项目: 国家自然科学基金(批准号:10874064)和河南省科技发展计划(批准号:092300410189)资助的课题.
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    Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press)(in Chinese)[朱正和、俞华根 1997 分子结构与分子势能函数(北京:科学出版社)]

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  • [1]

    Spinks J W T 1934 Z. Phys. 88 511

    [2]

    D'Incan J, Fmelat B 1967 C. R. Acad. Sci. B 264 1261

    [3]
    [4]
    [5]

    D'Incan J, Fmelat B 1968 C. R. Acad. Sci. B 267 796

    [6]
    [7]

    Jones W E 1970 J. Mol. Spectrosc. 34 320

    [8]
    [9]

    Dixit M N, Krishnamurty G, Narasimham N A 1970 Proc. Indian Acad. Sci A 71 23

    [10]
    [11]

    Fmelat B, Jones W E 1974 J. Mol. Spectrosc. 49 388

    [12]
    [13]

    Perdigon P, Fmelat B 1982 J. Phys. B 15 2165

    [14]
    [15]

    Saraswathy P, Krishnamurty G 1988 J. Phys. 31 493

    [16]
    [17]

    Henshaw T L, Mcelwee D, Stedman D H, Coombe R D 1988 J. Phys. Chem. 92 4606

    [18]
    [19]

    Kerr J A, Stocker D W 1999 Handbook of Chemistry and Physics (Boca Raton: Chemical Rubber Corp.)

    [20]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) (New York: Van Nostrand Reinhold)

    [21]
    [22]
    [23]

    Ohanessian G, Durand G, Volatron F, Halwick P, Malrieu J P 1985 Chem. Phys. Lett. 115 545

    [24]
    [25]

    Toscano M, Russo N 1992 Z. Phys. D 22 683

    [26]
    [27]

    Katsuki S 1995 Can. J. Phys. 73 696

    [28]

    Martin J M L, Sundermann A 2001 J. Chem. Phys. 114 3408

    [29]
    [30]
    [31]

    Peterson K A 2003 J. Chem. Phys. 119 11099

    [32]
    [33]

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

    [34]

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

    [35]
    [36]
    [37]

    Wilson A K, Mourik T V, Dunning T H 1996 J. Mol. Struct. (Theochem.) 388 339

    [38]

    Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, 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, Hetzer G, Hrenar T, Knizia G, Kppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 MOLPRO, Version 2008 MOLPRO (Birmingham: University of Stuttgart, University of Beirmingham)

    [39]
    [40]

    Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese) [王新强、杨传路、苏 涛、王美山 2009 物理学报 58 6873]

    [41]
    [42]
    [43]

    Metropoulos A, Papakondylis A, Mavridis A 2003 J. Chem. Phys. 119 5981

    [44]
    [45]

    de Brouckre G 1999 J. Phys. B 32 5415

    [46]

    Woon D E, Dunning T H 1994 J. Chem. Phys. 101 8877

    [47]
    [48]

    de Brouckre G, Feller D, Brion J 1994 J. Phys. B 27 1657

    [49]
    [50]
    [51]

    Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404

    [52]

    Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549

    [53]
    [54]

    Gao F, Yang C L, Ren T Q 2006 J. Mol. Struct. (Theochem.) 758 81

    [55]
    [56]
    [57]

    Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Chin. Phys. B 18 3856

    [58]

    Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L, Yu B H 2008 J. Mol. Struct. (Theochem.) 860 101

    [59]
    [60]
    [61]

    Sun J F, Wang J M, Shi D H, Zhang J C 2006 Acta Phys. Sin. 55 4490 (in Chinese) [孙金锋、王杰敏、施德恒、张计才 2006 物理学报 55 4490]

    [62]

    Murrell J N, Carter S, Farantos S C, Huxley P, Varandas J C 1986 Molecular Potential Energy Functions (Chichester: John Wiley Sons)

    [63]
    [64]
    [65]

    Aguado A, Paniagua M 1992 J. Chem. Phys. 96 1265

    [66]

    Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press)(in Chinese)[朱正和、俞华根 1997 分子结构与分子势能函数(北京:科学出版社)]

    [67]
  • 引用本文:
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出版历程
  • 收稿日期:  2010-08-30
  • 修回日期:  2011-03-11
  • 刊出日期:  2011-06-05

采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数

  • 1. 洛阳师范学院物理与电子信息学院,洛阳 471022;河南师范大学物理与信息工程学院,新乡 453007
    基金项目: 

    国家自然科学基金(批准号:10874064)和河南省科技发展计划(批准号:092300410189)资助的课题.

摘要: 采用内收缩多参考组态相互作用方法和相关一致基对AsN(X 1 +)自由基的势能曲线进行了研究. 计算过程中对两原子分别采用不同基组,As原子为aug-cc-pV5Z基组,N原子为aug-cc-pV6Z基组. 通过最小二乘法将势能曲线拟合成Murrell-Sorbie函数,并进一步计算得到AsN(X 1 +)自由基的光谱常数.光谱常数分别为De=4.97 eV,Re=0.16259 nm, e=1061.14 cm-1, exe=5.4715 cm-1, Be=0.53919 cm-1和e=0.003409 cm-1. 通过比较发现它们与实验值符合非常好. 利用得到的解析势能函数, 求解双原子分子核运动的径向Schrdinger方程, 找到了J=0时该自由基存在的全部67个振动态. 对于每一振动态, 分别计算了振动能级、经典转折点、惯性转动常数和离心畸变常数. 与实验结果比较后发现,计算结果达到了很高的计算精度.

English Abstract

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