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Potential energy curves and spectroscopic properties of SnO (X1Σ+, a3Π and A1Π) molecule

Huang Duo-Hui Wang Fan-Hou Yang Jun-Sheng Wan Ming-Jie Cao Qi-Long Yang Ming-Chao

Potential energy curves and spectroscopic properties of SnO (X1Σ+, a3Π and A1Π) molecule

Huang Duo-Hui, Wang Fan-Hou, Yang Jun-Sheng, Wan Ming-Jie, Cao Qi-Long, Yang Ming-Chao
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  • Potential energy curves (PECs) for the ground state and the second excited state (a3Π and A1Π) of SnO molecule are calculated by using the multi-reference configuration interaction method (MRCI) and also considering Davidson correction’ multi-reference configuration interaction method with aug-cc-pvTZ basis for O atom, aug-cc-pvTZ-PP basis for Sn atom, respectively. On the basis of the PECs, the Re, ωe, ωeχe, Be, Te and De are obtained. The symmetries and dissociation limits for these electronic states are determined by group theory. The results show that three electronic states are dissociated along the same channel, Sn (3P)+O (3P). And then the PECs are fitted by using level program. The spectroscopic constants are determined according to fitted results, which shows that MRCI results are in good agreement with the experimental values. By solving the radial Schrödinger equation of nuclear motion, the vibration levels can be obtained, molecular constant (Bv and Dv) are reported for the first time at J=0.
    • Funds: Project supported by the National Undergraduate Innovation and Entrepreneurship Training Program, China (Grant No. 201210641106) and the Science Research Foundation of Sichuan Educational Committee, China (Grant No. 13ZA0198).
    [1]

    Duan W H, Gu B L, Zhu J L1990 Acta Phys. Sin. 39 437 (in Chinese) [段文晖, 顾秉林, 朱嘉麟 1990 物理学报 39 437]

    [2]

    Tan X Y, Chen C L, Jin K X, Cao X S, Xing H 2011 Chin. Phys. B 20 057101

    [3]

    Colin R, Drowart J, Verhaegen G 1965 Trans. Faraday Soc. 61 1364

    [4]

    Balasubramanian K, Pitzer K S 1983 Chem. Phys. Lett. 100 273

    [5]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) (New York: Van Nostrand Reinhold) p616

    [6]

    Wolf A, Reiher M, Hess A H 2004 J. Chem. Phys. 120 8624

    [7]

    Davico G E, Ramond T M, Lineberger W C 2000 J. Chem. Phys. 113 8852

    [8]

    Giri D, Buenker R J, Das K K 2002 J. Phys. Chem. A 106 8790

    [9]

    Jalbout A F, Li X H, Abou-Rachid H 2007 Int. J. Quantum Chem. 107 522

    [10]

    Werner H J, Knowles P J, Amos R D, Bernhardsson A, Berning A, Celani P, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Hampel C, Hetzer G, Korona T, Lindh R, Lloyd A W, McNicholas S J, Manby F R, Meyer W, Mura M E, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schutz M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T 2009 MOLPRO, a package of ab initio programs designed by Werner H J, Knowles P J Version 2009

    [11]

    Le Roy R J 2007 Level 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels’ University of Waterloo Chemical Physics Research Report No. CP-663

    [12]

    Peterson K A, Figgen D, Goll E, Stoll H, Dolg M 2003 J. Chem. Phys. 119 11113

    [13]

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

    [14]

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

    [15]

    Wang M W, Wang B W, Chen Z D 2008 Sci. Chin. B: Chemistry 51 521

    [16]

    Barandiarán Z, Seijo L, 1994 J. Chem. Phys. 101 4049

    [17]

    Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 043101 (in Chinese) [邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略 2013 物理学报 62 043101]

    [18]

    Liu D M, Zhang S D 2012 Acta Phys. Sin. 61 033101 (in Chinese) [刘冬梅, 张树东 2012 物理学报 61 033101]

  • [1]

    Duan W H, Gu B L, Zhu J L1990 Acta Phys. Sin. 39 437 (in Chinese) [段文晖, 顾秉林, 朱嘉麟 1990 物理学报 39 437]

    [2]

    Tan X Y, Chen C L, Jin K X, Cao X S, Xing H 2011 Chin. Phys. B 20 057101

    [3]

    Colin R, Drowart J, Verhaegen G 1965 Trans. Faraday Soc. 61 1364

    [4]

    Balasubramanian K, Pitzer K S 1983 Chem. Phys. Lett. 100 273

    [5]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) (New York: Van Nostrand Reinhold) p616

    [6]

    Wolf A, Reiher M, Hess A H 2004 J. Chem. Phys. 120 8624

    [7]

    Davico G E, Ramond T M, Lineberger W C 2000 J. Chem. Phys. 113 8852

    [8]

    Giri D, Buenker R J, Das K K 2002 J. Phys. Chem. A 106 8790

    [9]

    Jalbout A F, Li X H, Abou-Rachid H 2007 Int. J. Quantum Chem. 107 522

    [10]

    Werner H J, Knowles P J, Amos R D, Bernhardsson A, Berning A, Celani P, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Hampel C, Hetzer G, Korona T, Lindh R, Lloyd A W, McNicholas S J, Manby F R, Meyer W, Mura M E, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schutz M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T 2009 MOLPRO, a package of ab initio programs designed by Werner H J, Knowles P J Version 2009

    [11]

    Le Roy R J 2007 Level 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels’ University of Waterloo Chemical Physics Research Report No. CP-663

    [12]

    Peterson K A, Figgen D, Goll E, Stoll H, Dolg M 2003 J. Chem. Phys. 119 11113

    [13]

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

    [14]

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

    [15]

    Wang M W, Wang B W, Chen Z D 2008 Sci. Chin. B: Chemistry 51 521

    [16]

    Barandiarán Z, Seijo L, 1994 J. Chem. Phys. 101 4049

    [17]

    Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 043101 (in Chinese) [邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略 2013 物理学报 62 043101]

    [18]

    Liu D M, Zhang S D 2012 Acta Phys. Sin. 61 033101 (in Chinese) [刘冬梅, 张树东 2012 物理学报 61 033101]

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  • Received Date:  11 October 2013
  • Accepted Date:  09 December 2013
  • Published Online:  20 April 2014

Potential energy curves and spectroscopic properties of SnO (X1Σ+, a3Π and A1Π) molecule

  • 1. Key Laboratory of Computational Physics of Sichuan Province, Yibin University, Yibin 644000, China
Fund Project:  Project supported by the National Undergraduate Innovation and Entrepreneurship Training Program, China (Grant No. 201210641106) and the Science Research Foundation of Sichuan Educational Committee, China (Grant No. 13ZA0198).

Abstract: Potential energy curves (PECs) for the ground state and the second excited state (a3Π and A1Π) of SnO molecule are calculated by using the multi-reference configuration interaction method (MRCI) and also considering Davidson correction’ multi-reference configuration interaction method with aug-cc-pvTZ basis for O atom, aug-cc-pvTZ-PP basis for Sn atom, respectively. On the basis of the PECs, the Re, ωe, ωeχe, Be, Te and De are obtained. The symmetries and dissociation limits for these electronic states are determined by group theory. The results show that three electronic states are dissociated along the same channel, Sn (3P)+O (3P). And then the PECs are fitted by using level program. The spectroscopic constants are determined according to fitted results, which shows that MRCI results are in good agreement with the experimental values. By solving the radial Schrödinger equation of nuclear motion, the vibration levels can be obtained, molecular constant (Bv and Dv) are reported for the first time at J=0.

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