SnO分子的X1Σ+, a3Π和A1Π态的势能曲线与光谱性质

黄多辉; 王藩侯; 杨俊升; 万明杰; 曹启龙; 杨明超

doi:10.7498/aps.63.083102

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摘要

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.

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作者及机构信息

1.
宜宾学院, 计算物理四川省高等学校重点实验室, 宜宾 644000

基金项目: 教育部全国大学生创新创业训练计划（批准号：201210641106）和四川省教育厅科研基金（批准号：13ZA0198）资助的课题.

参考文献

[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]

施引文献

[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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SnO分子的X1Σ+, a3Π和A1Π态的势能曲线与光谱性质

1. 宜宾学院, 计算物理四川省高等学校重点实验室, 宜宾 644000

基金项目:

教育部全国大学生创新创业训练计划（批准号：201210641106）和四川省教育厅科研基金（批准号：13ZA0198）资助的课题.

收稿日期: 2013-10-11

修回日期: 2013-12-09

刊出日期: 2014-04-05

摘要: 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.

关键词:

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).

Received Date: 11 October 2013

Accepted Date: 09 December 2013

Published Online: 05 April 2014

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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