Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

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

Wang Jie-Min Sun Jin-Feng

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

Wang Jie-Min, Sun Jin-Feng
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • 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.
    • Funds:
    [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]
  • [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]
  • Citation:
Metrics
  • Abstract views:  1866
  • PDF Downloads:  518
  • Cited By: 0
Publishing process
  • Received Date:  30 August 2010
  • Accepted Date:  11 March 2011
  • Published Online:  05 June 2011

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

  • 1. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

Abstract: 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.

Reference (67)

Catalog

    /

    返回文章
    返回