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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

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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

Multireference configuration interaction study on spectroscopic parameters and molecular constants of AsN(X1 +) radical

Wang Jie-Min, Sun Jin-Feng
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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.
    The potential energy curve (PEC) of the AsN(X1 +) radical is investigated by the highly accurate valence internally contracted multireference configuration interaction method in combination with the correlation-consistent basis sets, aug-cc-pV5Z for As and aug-cc-pV6Z for N atom. The PEC is fitted to the Murrell-Sorbie function, which is used to accurately derive the spectroscopic parameters. The parameters De, Re, e, exe, e and Be are obtained to be 4.97 eV, 0.16259 nm, 1061.14, 5.4715, 0.53919, 0.003409 cm-1 respectively; which accord well with the available measurements. With the obtained PEC of AsN(X1 +), a total of 67 vibrational states are predicted when J=0 for the first time by numerically solving the radical Schrdinger equation of nuclear motion. For each vibrational state, the vibrational level, the classical turning points, the inertial rotation and the centrifugal distortion constants are completely reported for the first time.
    • 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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  • [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)]

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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.

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