碱金属双原子分子部分电子态的完全振动能谱和离解能

田寅; 冯灏; 孙卫国

doi:10.7498/aps.60.023301

摘要

对大多数双原子分子电子态的高阶振动能谱,现代实验方法和量子力学理论计算都难以得到较精确的振动能级.文中应用基于二阶微扰理论的代数方法(AM)以及计算双原子分子离解能的新表达式研究了碱金属双原子分子Li2的33Σ+g,13Δg和23Πg,Na2的B1Πu以及K2的41Σ+g电子态的完全振动能谱{EυAM}和离解能,理论计算结果不仅与已有的实验值相符,而且还给出了实验尚未得到的高阶振动能级.这些结果为碱金属双原子分子精确振动能谱和离解能的科学研究提供了重要数据.

关键词:

Abstract

It is difficult to obtain the accurate high-lying vibrational energies for most of the diatomic electronic states on modern experiments or theoretical computations based on quantum mechanics. Based on the new analytical formula for dissociation energy and algebraic method (AM) generated by Sun et al., the second order perturbation theory are used to study the full vibritional energies{EAMυ} and dissociation energies of the Li2－33Σ+g,Li2－13Δg,Li2－23Πg,Na2－B1Πu and K2－41Σ+g electronic states. The obtained results not only agree well with the experimental data for the low-lying vibrational energies, but also give all high-lying vibrational energies which are still difficult to obtain by experiment at present. These results supply necessary data for the studies which need high-lying vibrational energies and dissociation energies of diatomic alkali-metal molecule.

Keywords:

作者及机构信息

(1)四川大学物理科学与技术学院,成都 610064; (2)西华大学物理与化学学院,先进计算研究中心,成都 610039; (3)西华大学物理与化学学院,先进计算研究中心,成都 610039; 四川大学原子与分子物理研究所,成都 610065

基金项目: 四川省科技厅基金(批准号:2009JY0140)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)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China

参考文献

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[42]	Xie X B, Field R W 1986 J. Mol. Spectrosc. 117 228
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[46]	Magnier S, Millié Ph 1996 Phys. Rev. A 54 204
[47]	Sun W G, Liu X Y, Wang Y J, Zhan Y, Fan Q C 2007 Progress in Physics 27 151 (in Chinese) [孙卫国、刘秀英、王宇杰、詹妍、樊群超 2007 物理学进展 27 151]
[48]	Liu X Y, Fan Q C, Sun W G, Shen L, Dai W 2006 Journal of Atomic and Molecular Sciences 23 655 (in Chinese) [刘秀英、樊群超、孙卫国、申立、戴伟 2006 原子与分子物理学报 23 655]
[49]	Hou S L 2003 Ph.D. Dissertation (Chengdu: Sichuan University) (in Chinese) [侯世林 2003 博士学位论文 (成都:四川大学)]
[50]	Qu S S, Sun W G, Wang Y J, Fan Q C 2009 Acta Phys. -Chim. Sin. 25 13 (in Chinese) [渠双双、孙卫国、王宇杰、樊群超 2009 物理化学学报 25 13]
[51]	Ren W Y, Sun W G 2007 Mol. Phys. 105 1307
[52]	Sun W G, Liu X Y, Wang Y J, Zhan Y, Fan Q C 2008 Front. Phys. China 3 382
[53]	Hu S D, Sun W G, Ren W Y, Feng H 2006 Acta Phys. Sin. 55 2185 (in Chinese) [胡士德、孙卫国、任维义、冯灏 2006 物理学报 55 2185]
[54]	Liu X Y, Sun W G, Fan Q C 2008 Chin. Phys. B 17 2048
[55]	Liu Y, Ren W Y, Wang A S, Liu S H 2008 Acta Phys. Sin. 57 1599 (in Chinese) [刘艳、任维义、王阿署、刘松红 2008 物理学报 57 1599]
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施引文献

[1]	Herzeberg G (Translated by Wang D C) 1983 Molecular Spectra and Molecular Structure I (Beijing: Science Press) pp307-393 (in Chinese) [赫兹堡G 著王鼎昌译 1983 分子光谱与分子结构(第一卷)———双原子分子光谱 (北京:科学出版社) 第307—第393页]
[2]	Morrison M A, Sun W G 1995 Computational Methods for Electro-Molecule Collisions (New York: Plenum) p131
[3]	Jones K M, Maleki S, Bize S, Lett P D, Williams C J 1996 Phys. Rev. A 54 R1006
[4]	Yu J H, Zhu Q, Xie W, Zheng W, Tang C 2006 Laser & Optoelectronics Progress 43 46 (in Chinese) [余建华、祝强、谢武、郑伟、唐淳 2006 激光与光电子学进展 43 46]
[5]	Zhdanov B V, Ehrenreich T, Knize R J 2005 Opt. Commun. 260 696
[6]	Krupke W F, Beach R J, Kanz V K, Payne S A 2003 Opt. Lett. 28 2336
[7]	Cline R A, Miller J D, Heinzen D J 1994 Phys. Rev. Lett. 73 632
[8]	Molenaar P A, van der Straten P, Heideman H G M 1996 Phys. Rev. Lett. 77 1460
[9]	Julienne P S, Vigué J 1991 Phys. Rev. A 44 4464
[10]	Park S J, Choi Y J, Lee Y S, Jeung G H 2000 Chem. Phys. 257 135
[11]	Halls M D, Schlegel H B, DeWitt M J 2001 Chem. Phys. Lett. 339 427
[12]	Linton C, Martin F, Ross A J, Russier I, Crozet P, Yiannopoulou A, Li L, Lyyra A M 1999 J. Mol. Spectrosc. 196 20
[13]	Berriche H, Ghanmi C, Ouada H B 2005 J. Mol. Spectrosc. 230 161
[14]	Ghanmi C, Berriche H, Ouada H B 2006 J. Mol. Spectrosc. 235 158
[15]	Ghanmi C, Bouzouita H, Mabrouk N, Berriche H 2007 J. Mol. Struct. 808 1
[16]	Hessel M, Vidal C R 1979 J. Chem. Phys. 70 4439
[17]	Amiot C, Crozet P, Vergès J 1985 Chem. Phys. Lett. 121 390
[18]	Babaky O, Hussein K 1989 Can. J. Phys. 67 912
[19]	Amiot C 1991 J. Mol. Spectrosc. 147 370
[20]	Song M, Yi P, Dai X, Liu Y, Li L, Jeung G H 2002 J. Mol. Spectrosc. 215 251
[21]	Ivanov V S, Sovkov V B, Li L, Lyyra A M, Lazarov G, Huennekens J 1999 J. Mol. Spectrosc. 194 147
[22]	Yi P, Dai X, Li J, Liu Y, Li L, Sovkov V B, Ivanov V S 2004 J. Mol. Spectrosc. 225 33
[23]	Li J, Liu Y M, Gao H, Xue M, Chen D Y, Li L 1996 J. Mol. Spectrosc. 175 13
[24]	Magnes J, Ahmed E, Goldberg C, Lyyra A M, Magnier S, Aubert-Frécon M, Liu Y M, Li L 2003 J. Mol. Spectrosc. 221 72
[25]	Xie F, Li D, Li L, Field R W, Magnier S 2006 Chem. Phys. Lett. 431 267
[26]	Tsai C C, Chang R Y, Wu H W, Whang T J 2005 J. Mol. Spectrosc. 232 66
[27]	Tsai C C, Chang R Y, Whang T J 2005 J. Mol. Spectrosc. 234 264
[28]	Li D, Xie F, Li L, 2008 Chem. Phys. Lett. 458 267
[29]	Xie F, Sovkov V B, Lyyra A M, Li D, Ingram S, Bai J, Ivanov V S, Magnier S, Li L 2009 J. Chem. Phys. 130 051102
[30]	Xie F, Li D, Tyree L, Li L, Sovkov V B, Ivanov V S, Magnier S, Lyyra A M 2008 J. Chem. Phys. 128 204313
[31]	Bang N H, Grochola A, Jastrzebski W, Kowalczyk P 2009 J. Chem. Phys. 130 124307
[32]	Zaharova J, Docenko O, Tamanis M, Ferber R 2007 J. Chem. Phys. 127 224302
[33]	Jdrzejewski-Szmek Z, ubiński D, Kowalczyk P, Jastrzebski W 2008 Chem. Phys. Lett. 458 64
[34]	Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[35]	Sun W G, Hou S L, Feng H, Ren W Y 2002 Nucl. Phys. Rev. 19 91 (in Chinese) [孙卫国、候世林、冯灏、任维义 2002 原子核物理评论 19 91]
[36]	Sun W G, Ren W Y, Hou S L, Feng H 2005 Mol. Phys. 103 2335
[37]	LeRoy R J, Bernstein R B 1970 J. Chem. Phys. 52 3869
[38]	Hou S L, Sun W G 2003 Sci. Chin. Ser. G 46 321
[39]	Sun W G, Fan Q C, Ren W Y 2007 Sci. Chin. Ser. G 50 611
[40]	Fan Q C, Sun W G 2008 Chin. Phys. Lett. 25 2012
[41]	Li D, Xie F, Li L, Lazoudis A, Lyyra A M 2007 J. Mol. Spectrosc. 246 180
[42]	Xie X B, Field R W 1986 J. Mol. Spectrosc. 117 228
[43]	Kusch P, Hessel M M 1978 J. Chem. Phys. 68 2591
[44]	Li D, Xie F, Chu Y Z, Li L, Magnier S, Sovkov V B, Ivano V S 2007 Chem. Phys. 332 10
[45]	Jraij A, Allouche A R, Magnier S, Aubert-Frécon M 2009 J. Chem. Phys. 130 244307
[46]	Magnier S, Millié Ph 1996 Phys. Rev. A 54 204
[47]	Sun W G, Liu X Y, Wang Y J, Zhan Y, Fan Q C 2007 Progress in Physics 27 151 (in Chinese) [孙卫国、刘秀英、王宇杰、詹妍、樊群超 2007 物理学进展 27 151]
[48]	Liu X Y, Fan Q C, Sun W G, Shen L, Dai W 2006 Journal of Atomic and Molecular Sciences 23 655 (in Chinese) [刘秀英、樊群超、孙卫国、申立、戴伟 2006 原子与分子物理学报 23 655]
[49]	Hou S L 2003 Ph.D. Dissertation (Chengdu: Sichuan University) (in Chinese) [侯世林 2003 博士学位论文 (成都:四川大学)]
[50]	Qu S S, Sun W G, Wang Y J, Fan Q C 2009 Acta Phys. -Chim. Sin. 25 13 (in Chinese) [渠双双、孙卫国、王宇杰、樊群超 2009 物理化学学报 25 13]
[51]	Ren W Y, Sun W G 2007 Mol. Phys. 105 1307
[52]	Sun W G, Liu X Y, Wang Y J, Zhan Y, Fan Q C 2008 Front. Phys. China 3 382
[53]	Hu S D, Sun W G, Ren W Y, Feng H 2006 Acta Phys. Sin. 55 2185 (in Chinese) [胡士德、孙卫国、任维义、冯灏 2006 物理学报 55 2185]
[54]	Liu X Y, Sun W G, Fan Q C 2008 Chin. Phys. B 17 2048
[55]	Liu Y, Ren W Y, Wang A S, Liu S H 2008 Acta Phys. Sin. 57 1599 (in Chinese) [刘艳、任维义、王阿署、刘松红 2008 物理学报 57 1599]
[56]	Ren W Y, Sun W G 2005 Acta Phys. Sin. 54 594 (in Chinese) [任维义、孙卫国 2005 物理学报 54 594]

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