用代数-能量自洽法研究双原子分子解析势能函数

袁丽; 樊群超; 孙卫国; 范志祥; 冯灏

doi:10.7498/aps.63.043102

摘要

基于计算双原子分子完全振动能谱及离解能的代数方法（algebraic method，AM）和研究双原子分子解析势能函数的能量自洽法（energy consistent method，ECM），建立了计算双核分子体系精确解析势能函数的代数-能量自洽法（AM-ECM）. 应用AM-ECM方法研究了7Li2-23∑g+，KH-X1∑+，NaLi-X1∑+和NaLi-A1∑+ 电子态的解析势能表达形式，并与其他方法的研究结果进行了比较，获得了能正确描述这些电子态在渐近区和离解区的精确解析表达结果.

关键词:

Abstract

The analytical potential energy curves of stable diatomic electronic states are investigated based on the algebraic method (AM) and energy consistent method (ECM). The AM-ECM method is applied to 4 electronic states of 7Li2-23∑g+, KH-X1∑+, NaLi-X1∑+ and NaLi-A1∑+. The results show that the AM-ECM potentials are superior to some other analytical potentials, and can generate accurate analytical potential expressions of these electronic states in the molecular asymptotic and dissociation region.

Keywords:

作者及机构信息

1.
西华大学物理与化学学院, 先进计算研究中心, 成都 610039;

2.
四川大学原子与分子物理研究所, 成都 610065

基金项目: 国家自然科学基金（批准号：11204244, 11074204）、四川省科技厅青年基金（批准号：2012JQ0055）和2013年度西华大学“西华杯”学生学术创新基金资助的课题.

Authors and contacts

1.
Research Center for Advanced Computation, School of Physics and Chemistry, Xihua University, Chengdu 610039, China;

2.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11204244, 11074204), the Young Scientists Foundation of the Department of Science and Technology of Sichuan Province, China (Grant No. 2012JQ0055), and the Student Academic Innovation Fund of ‘Xihua Cup’ of Xihua University, China.

参考文献

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[3]	Morrison M A, Sun W G 1995 Computational Methods for Electron Molecule Collisions (New York: Plenum Press) pp131-135
[4]	Wang H Y, Gao T, Huang Z, Zhu Z H 1999 Chin. J. Chem. Phys. 12 681 (in Chinese) [王红艳, 高涛, 黄整, 朱正和 1999 化学物理学报 12 681]
[5]	Šurkus A 1996 Spectrochim. Acta A 52 661
[6]	Morse P M 1929 Phys. Rev. 34 57
[7]	Rydberg R Z 1931Physics 73 376
[8]	Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 552
[9]	Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323
[10]	Lennard-Jones J E 1942 Proc. Roy. Soc. A 106 463
[11]	Sage M L 1984 Chem. Phys. 87 431
[12]	San Fabián J, Casanueva J, San Fabián E, Guilleme J 2000 J. Chem. Phys. 112 4143
[13]	Nakatsuji H 1978 Chem. Phys. Lett. 59 362
[14]	Nakatsuji H 1991 Chem. Phys. Lett. 177 33l
[15]	Moiler C, Plesset M S 1934 Phys. Rev. 46 618
[16]	Wernal H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[17]	Kulik H J, Marzari N 2010 J. Chem. Phys. 133 114
[18]	Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 2007 (in Chinese) [钱琪, 杨传路, 高峰, 张晓燕 2007 物理学报 56 2007]
[19]	Shi D H, Zhang X N, Liu H, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 103401
[20]	Zhang J P, Shi D H, Sun J F, Liu Y F, Zhu Z L, Ma H 2009 Chin. Phys. B 18 558
[21]	Xu G L, L W J, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2008 Chin. Phys. B 17 4481
[22]	Sun W G, Feng H 1999 J. Phys. 5 109
[23]	Royappa A T, Suri V, McDonough J R 2006 J. Mol. Struct. 787 209
[24]	Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[25]	Sun W G, Fan Q C, Ren W Y 2007 Sci China G: Phys. Mech. Astron. 50 611
[26]	Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday. Trans. II 70 1552
[27]	Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday. Trans. II 79 323
[28]	Sun W G, Feng H 1999 J. Phys. B: At. Mol. Opt. Phys. 32 5109
[29]	Feng H, Sun W G, Liu Q N 2000 J. Mol. Spectrosc. 204 80
[30]	Fan Q C, Sun W G 2009 Spectrochim. Acta A 72 298
[31]	Fan Q C, Sun W G, Feng H 2009 Spectrochim. Acta A 74 911
[32]	Lazarov G, Lyyra A M, Li L 2001 J. Mol. Spectrosc. 205 73
[33]	Stwalley W C, Zemke W T, Yang S C 1991 J. Mol. Spectrosc. 20 153
[34]	Engelke F, Ennen G, Meiwes K H 1982 Chem. Phys. 66 391
[35]	Fellows C E 1989 J. Mol. Spectrosc. 136 369

施引文献

[1]	Matsunaga N, Zavitsas A A 2004 J. Chem. Phys. 120 5624
[2]	Herberg G 1953 Molecular Spectra and Molecular Structure I (New York: Van Nostrand Press) pp387-392
[3]	Morrison M A, Sun W G 1995 Computational Methods for Electron Molecule Collisions (New York: Plenum Press) pp131-135
[4]	Wang H Y, Gao T, Huang Z, Zhu Z H 1999 Chin. J. Chem. Phys. 12 681 (in Chinese) [王红艳, 高涛, 黄整, 朱正和 1999 化学物理学报 12 681]
[5]	Šurkus A 1996 Spectrochim. Acta A 52 661
[6]	Morse P M 1929 Phys. Rev. 34 57
[7]	Rydberg R Z 1931Physics 73 376
[8]	Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 552
[9]	Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday Trans. II 79 323
[10]	Lennard-Jones J E 1942 Proc. Roy. Soc. A 106 463
[11]	Sage M L 1984 Chem. Phys. 87 431
[12]	San Fabián J, Casanueva J, San Fabián E, Guilleme J 2000 J. Chem. Phys. 112 4143
[13]	Nakatsuji H 1978 Chem. Phys. Lett. 59 362
[14]	Nakatsuji H 1991 Chem. Phys. Lett. 177 33l
[15]	Moiler C, Plesset M S 1934 Phys. Rev. 46 618
[16]	Wernal H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[17]	Kulik H J, Marzari N 2010 J. Chem. Phys. 133 114
[18]	Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 2007 (in Chinese) [钱琪, 杨传路, 高峰, 张晓燕 2007 物理学报 56 2007]
[19]	Shi D H, Zhang X N, Liu H, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 103401
[20]	Zhang J P, Shi D H, Sun J F, Liu Y F, Zhu Z L, Ma H 2009 Chin. Phys. B 18 558
[21]	Xu G L, L W J, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2008 Chin. Phys. B 17 4481
[22]	Sun W G, Feng H 1999 J. Phys. 5 109
[23]	Royappa A T, Suri V, McDonough J R 2006 J. Mol. Struct. 787 209
[24]	Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[25]	Sun W G, Fan Q C, Ren W Y 2007 Sci China G: Phys. Mech. Astron. 50 611
[26]	Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday. Trans. II 70 1552
[27]	Huxley P, Murrell J N 1983 J. Chem. Soc. Faraday. Trans. II 79 323
[28]	Sun W G, Feng H 1999 J. Phys. B: At. Mol. Opt. Phys. 32 5109
[29]	Feng H, Sun W G, Liu Q N 2000 J. Mol. Spectrosc. 204 80
[30]	Fan Q C, Sun W G 2009 Spectrochim. Acta A 72 298
[31]	Fan Q C, Sun W G, Feng H 2009 Spectrochim. Acta A 74 911
[32]	Lazarov G, Lyyra A M, Li L 2001 J. Mol. Spectrosc. 205 73
[33]	Stwalley W C, Zemke W T, Yang S C 1991 J. Mol. Spectrosc. 20 153
[34]	Engelke F, Ennen G, Meiwes K H 1982 Chem. Phys. 66 391
[35]	Fellows C E 1989 J. Mol. Spectrosc. 136 369

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