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对O原子以aug-cc-pvTZ为基组，Sn原子以aug-cc-pvTZ-PP为基组，分别采用多参考组态相互作用方法（MRCI）及运用Davidson 修正的多参考组态相互作用方法对SnO分子基态X1Σ+ 及两 个激发态a3Π和A1Π态的势能曲线进行计算，进而得到了各态的平衡键长Re，谐振频率ωe，非谐振常数ωeχe，转动常数Be，垂直跃迁能Te 以及离解能De，通过群论原理确定了各电子状态和离解通道. 计算结果表明：3个电子态有共同的离解通道，即Sn（3P）+O（3P）；利用Level程序对势能曲线进行拟合得到的光谱数据表明，MRCI方法的计算结果与实验值符合更好；通过求解核运动的Schrödinger方程得到了J=0 时这三个电子态的前30个振动态的Bv和Dv 等分子常数和振动能级E.
[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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[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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