用差分收敛法研究NaLi分子部分电子态的完全振动能谱

郑小丰; 樊群超; 孙卫国; 范志祥; 张燚; 付佳; 李博

doi:10.7498/aps.64.203301

摘要

基于双核分子振动能级的普遍表达式和差分收敛法(difference converging method, DCM), 利用微分思想将DCM应用于双核分子体系完全振动能谱的研究中. 应用DCM方法, 分别选用实验上获得的一组(10条)精确的振动能级, 对NaLi分子31Π, 41Π 和A1Σ+电子态进行了研究, DCM的研究结果正确重复了已知数据并预测出了在实验上未能获得的包含高激发态在内的完全振动能谱数据, 同时计算得到了这3个电子态的振动光谱常数.

关键词:

NaLi /
振动能谱 /
分子常数 /
差分

Abstract

For most diatomic electronic states, it is very difficult to obtain the accurate vibrational spectra of the highly-excited states directly by using the modern experimental techniques and quantum theories. Based on the general expression of diatomic molecular vibrational energy, the difference converging method (DCM) is used to give a new analytical expression in this paper. By using ten known vibrational energies, the full vibrational spectra, the vibrational spectroscopic constants of the highly-excited states, and the dissociation energy can be predicted for a diatomic electronic state. In this study, the full vibrational spectra of the electronic states 31Π, 41Π and A1Σ+ of NaLi molecule are studied with the DCM and the new formula. Results show that all the vibrational levels given in the experiments can be reproduced with an error rate less than 0.02 percent in our study. In addition, By comparing with the reported experimental results, we find 26, 45 and 31 new vibrational levels for 31Π, 41Π and A1Σ+ of NaLi molecule, respectively.

Keywords:

作者及机构信息

1.
西华大学理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: 四川省教育厅重点基金(批准号: 14ZA0117)、国家自然科学基金(批准号: 11204244)、四川省大学生创新创业训练计划(批准号: 201310623017)、西华大学青年学者培养计划、原子与分子物理重点学科和高性能科学计算四川省高校重点实验室基金资助的课题.

Authors and contacts

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

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

Funds: Project supported by the Key Project of Education Department of Sichuan Province, China (Grant No. 14ZA0117), the National Natural Science Foundation of China (Grant No. 11204244), the National Undergraduate Innovation and Entrepreneurship Training Programs of Sichuan Province, China (Grant No. 201310623017), the Yong Scholars Training Program of Xihua University, China, the Research Fund of Key Disciplines of Atomic and Molecular Physics, and the Fund of Key Laboratory of Advanced Scientific Computation of Sichuan Provice, China.

参考文献

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[2]	Gan W, Wu D, Zhang Z, Feng R R, Wang H F 2006 J. Chem. Phys. 124 114705
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[4]	Wang H Y, Zhu Z H, Meng D Q, Wang X L 2003 Chin. Phys. 12 154
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[6]	Doyle J, Friedrich B, Krems R V, Masnou-Seeuws F 2004 Eur. Phys. J. D 31 149
[7]	Dulieu O, Raoult M, Tiemann E 2006 J. Phys. B: At. Mol. Opt. 39 19
[8]	Wippel V, Binder C, Windholz L 2002 Eur. Phys. J. D 21 101
[9]	Bang N H, Grochola A, Jastrzebski W, Kowalczyk P 2007 Chem. Phys. Lett. 440 199
[10]	Boldyrev A I, Simons J, Schleyer P R 1993 J. Chem. Phys. 99 8793
[11]	Bertoncini P J, Das G, Wahl A C 1970 J. Chem. Phys. 52 5112
[12]	Fellows C E, Gutterres R F, Tavares A D 1995 Chem. Phys. Lett. 236 538
[13]	Wang R J, Chen Y Q, Cai P P, Lu J J, Bi Z Y, Yang X H, Ma L S 1999 Chem. Phys. Lett. 307 339
[14]	Fellows C E 1991 J. Chem. Phys. 94 5855
[15]	Bang N H, Grochola A, Jastrzebski W, Kowalczyk P 2009 Opt. Mater. 31 527
[16]	Rosmus P, Meyer W 1976 J. Chem. Phys. 65 492
[17]	Engelke F, Ennen G, Meiwes K H 1982 Chem. Phys. 66 391
[18]	Fan Q C, Sun W G, Feng H 2009 Spectrochim. Acta A 74 911
[19]	Bang N H, Jastrzebski W, Kowalczyk P 2005 J. Mol. Spectrosc. 233 290
[20]	Jastrzebski W, Kowalczyk P, Nadyak R, Pashov A 2002 Spectrochim. Acta A 58 2193
[21]	Fellows C E, Verges J, Amiot C 1988 Mol. Phys. 63 1115
[22]	Petsalakis I D, Tzeli D, Theodorakopoulos G 2008 J. Chem. Phys. 129 54306
[23]	Petsalakis I D, Theodorakopoulos G, Grochol A, Kowalczyk P, Jastrzebski W 2009 Chem. Phys. 362 130
[24]	Bang N H 2008 Ph. D. Dissertation (Warsaw: University of Warsaw)
[25]	Hessel M M 1971 Phys. Rev. Lett. 26 215
[26]	Schmidt-Mink I, Mller W, Meyer W 1984 Chem. Phys. Lett. 112 120
[27]	Marques J M C, Prudente F V, Pereira F B, Almeida M M, Maniero A M, Fellows C E 2008 J. Phys. B: At. Mol. Opt. 41 85103
[28]	Sun W G, Wang Q, Zhang Y, Li H D, Feng H, Fan Q C 2015 J. Phys. B: At. Mol. Opt. 48 125201
[29]	Sun W G, Fan Q C, Li H D, Feng H 2011 Spectrochim. Acta A 79 35
[30]	Fan Q C, Sun W G, Li H D, Feng H 2011 Acta Phys. Sin. 60 063301 (in Chinese) [樊群超, 孙卫国, 李会东, 冯灏 2011 60 063301]
[31]	Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[32]	Ren W Y, Sun W G, Hou S L, Feng H 2005 Sci. China G 48 385
[33]	Sun W G, Ren W Y, Hou S L, Feng H 2005 Mol. Phys. 103 2335
[34]	Ren W Y, Sun W G 2005 Acta Phys. Sin. 54 594 (in Chinese) [任维义, 孙卫国 2005 54 594]
[35]	Fellows C E 1989 J. Mol. Spectrosc. 136 369

施引文献

[1]	Le Roy R J, Lam W H 1980 Chem. Phys. Lett. 71 544
[2]	Gan W, Wu D, Zhang Z, Feng R R, Wang H F 2006 J. Chem. Phys. 124 114705
[3]	Woutersen S, Hamm P 2000 J. Phys. Chem. B 104 11316
[4]	Wang H Y, Zhu Z H, Meng D Q, Wang X L 2003 Chin. Phys. 12 154
[5]	Gao T, Wang H Y, Yi Y G, Tan M L, Zhu Z H, Sun Y, Wang X L, Fu Y B 1999 Acta Phys. Sin. 48 2222 (in Chinese) [高涛, 王红艳, 易有根, 谭明亮, 朱正和, 孙颖, 汪小琳, 傅依备 1999 48 2222]
[6]	Doyle J, Friedrich B, Krems R V, Masnou-Seeuws F 2004 Eur. Phys. J. D 31 149
[7]	Dulieu O, Raoult M, Tiemann E 2006 J. Phys. B: At. Mol. Opt. 39 19
[8]	Wippel V, Binder C, Windholz L 2002 Eur. Phys. J. D 21 101
[9]	Bang N H, Grochola A, Jastrzebski W, Kowalczyk P 2007 Chem. Phys. Lett. 440 199
[10]	Boldyrev A I, Simons J, Schleyer P R 1993 J. Chem. Phys. 99 8793
[11]	Bertoncini P J, Das G, Wahl A C 1970 J. Chem. Phys. 52 5112
[12]	Fellows C E, Gutterres R F, Tavares A D 1995 Chem. Phys. Lett. 236 538
[13]	Wang R J, Chen Y Q, Cai P P, Lu J J, Bi Z Y, Yang X H, Ma L S 1999 Chem. Phys. Lett. 307 339
[14]	Fellows C E 1991 J. Chem. Phys. 94 5855
[15]	Bang N H, Grochola A, Jastrzebski W, Kowalczyk P 2009 Opt. Mater. 31 527
[16]	Rosmus P, Meyer W 1976 J. Chem. Phys. 65 492
[17]	Engelke F, Ennen G, Meiwes K H 1982 Chem. Phys. 66 391
[18]	Fan Q C, Sun W G, Feng H 2009 Spectrochim. Acta A 74 911
[19]	Bang N H, Jastrzebski W, Kowalczyk P 2005 J. Mol. Spectrosc. 233 290
[20]	Jastrzebski W, Kowalczyk P, Nadyak R, Pashov A 2002 Spectrochim. Acta A 58 2193
[21]	Fellows C E, Verges J, Amiot C 1988 Mol. Phys. 63 1115
[22]	Petsalakis I D, Tzeli D, Theodorakopoulos G 2008 J. Chem. Phys. 129 54306
[23]	Petsalakis I D, Theodorakopoulos G, Grochol A, Kowalczyk P, Jastrzebski W 2009 Chem. Phys. 362 130
[24]	Bang N H 2008 Ph. D. Dissertation (Warsaw: University of Warsaw)
[25]	Hessel M M 1971 Phys. Rev. Lett. 26 215
[26]	Schmidt-Mink I, Mller W, Meyer W 1984 Chem. Phys. Lett. 112 120
[27]	Marques J M C, Prudente F V, Pereira F B, Almeida M M, Maniero A M, Fellows C E 2008 J. Phys. B: At. Mol. Opt. 41 85103
[28]	Sun W G, Wang Q, Zhang Y, Li H D, Feng H, Fan Q C 2015 J. Phys. B: At. Mol. Opt. 48 125201
[29]	Sun W G, Fan Q C, Li H D, Feng H 2011 Spectrochim. Acta A 79 35
[30]	Fan Q C, Sun W G, Li H D, Feng H 2011 Acta Phys. Sin. 60 063301 (in Chinese) [樊群超, 孙卫国, 李会东, 冯灏 2011 60 063301]
[31]	Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[32]	Ren W Y, Sun W G, Hou S L, Feng H 2005 Sci. China G 48 385
[33]	Sun W G, Ren W Y, Hou S L, Feng H 2005 Mol. Phys. 103 2335
[34]	Ren W Y, Sun W G 2005 Acta Phys. Sin. 54 594 (in Chinese) [任维义, 孙卫国 2005 54 594]
[35]	Fellows C E 1989 J. Mol. Spectrosc. 136 369

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