LiF分子在外电场中的物理性质研究

徐梅; 令狐荣锋; 李应发; 杨向东; 王晓璐

doi:10.7498/aps.61.093102

摘要

本文采用量子力学从头算方法,运用密度泛函B3LYP方法在6-311基组水平上, 对不同外加电场(-0.150.15a.u.) 作用下LiF分子基态的稳定电子结构进行了计算,研究了外电场对LiF分子键长、能量、电荷分布、能级分布、能隙及红外光谱的影响规律.结果表明,随着Z方向外电场的增加,分子键长、偶极矩和能隙递增,原子电荷也递增,总能量降低, 频率及其红外强度递减, LiF基态分子势能曲线降低,离解能减小.

关键词:

LiF /
外电场 /
电子结构 /
物理性质

Abstract

In this paper,the ab initio method of quantum mechanics is used to optimize the geometric structure of the ground state of LiF molecule with the DFT B3LYP method and 6-311basis in electric fields ranging from -0.015 to 0.015 a.u. The effects of external electric fields on the system energy, bond distance, dipole moment,energy levels, HOMO-LUMO gaps, charge distribution and the infrared spectrum are studied. The results show that the molecular bond distance, dipole moment, HOMO-LUMO gaps and the total atomic charges gradually increase with the increase of the external electric field along the molecular axis Z. At the same time, the total energy of the molecule, frequency and IR intensity decrease and the energy of dissociation becomes smaller with the increase of the external electric field.

Keywords:

作者及机构信息

1.
贵州师范大学物理与电子科学学院, 贵阳 550001;

2.
贵州师范学院物理与电子科学学院, 贵阳 550018;

3.
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: 10964002),贵州省科学技术基金(批准号: 黔科合J字[2009]2066号和LKS[2009]07)和贵州省高层次人才科研条件特助项目(批准号: TZJF-2008年-42号)资助的课题.

Authors and contacts

1.
School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;

2.
School of Physics and Electronic Science, Guizhou Normal College, Guiyang 550018, China;

3.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10974002), the Science-Technology Foundation of Guizhou Province(Grant Nos. [2009]2066, LKS [2009]07), and the Special Project for Research Conditions of High-level Talents of Guizhou Province (Grant No. TZJF-2008-42).

参考文献

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[14]	Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学 (北京: 科学出版社)]
[15]	Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure(IV) constants of diatomic molecules (New York: Van Nostrand Reinhold Company)
[16]	Yan Y Z, Hu L B 2010 Chin. Phys. B 19 047203
[17]	Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[18]	Luo Y P, Tien L G, Tsai C H,Li M H, Li F Y 2011 Chin. Phys. B 20 017302
[19]	Zhao J L, Li Z W, Yang D X, Ma Y H 2004 Chin. Phys. 13 1464
[20]	Yan Y Z, Li H W, Hu L B 2009 Chin. Phys. B 18 2981
[21]	He J Y, Long Z W, Long C Y, Cai S H 2010 Acta Phys. Sin. 59 1651 (in Chinese) [何建勇, 隆正文, 龙超云, 蔡绍洪 2010 物理学报 59 1651]
[22]	Xu G L, Liu X F, Xia Y Z, Zhang X Z, Liu Y F 2010 Acta Phys. Sin. 59 7756 (in Chinese) [徐国亮, 刘雪峰, 夏要争, 张现周, 刘玉芳 2010 物理学报 59 7756]

施引文献

[1]	Guo M L, Zhang X D, Guo H G,Wang N 2008 Cent. Eur. J. Phys. 6 321
[2]	Gu H E, Liu H H 2002 Opt. Commun. 201 113
[3]	Tso Wong, Man Y 1989 Nuclear Techniques 12 594
[4]	Evarestov R A, Losev M V2009 Journal of Computational Chemistry 30 2645
[5]	Wang Y F, Ma Y Z, Xie L Q 2003 Chinese Journal of Public Health Engineering 2 4 (in Chinese) [王亚芳, 马永忠, 谢立青 2003 中国卫生工程学 2 4]
[6]	Peng Y Q, Zhang Y P 199l Nuclear Techniques 14 597 (in Chinese) [彭郁卿, 张恬萍 1991 核技术 14 597]
[7]	Liu R, Zhang Y, Lei Y L, Chen P, Zhang Q M, Xiong Z H 2010 Acta Phys. Sin. 59 4283 (in Chinese) [刘荣, 张勇, 雷衍连, 陈平, 张巧明, 熊祖洪 2010 物理学报 59 4283]
[8]	Jiang M, Gou F J, Yan A Y, Zhang C W, Miao F 2010 Acta Phys. Sin. 59 7743 (in Chinese) [姜明, 苟富均, 闫安英, 张传武, 苗峰 2010 物理学报 59 7743]
[9]	He X, He L, Tang M J, Xu M 2011 Acta Phys. Sin. 60 026102 (in Chinese) [何旭, 何林, 唐明杰, 徐明 2011 物理学报 60 026102]
[10]	Zhu Z H, Fu Y B,Gao T 2003 Atom.Mo1. Phys. 20 169 (in Chinese) [朱正和, 傅依备, 高涛 2003 原子与分子物理学报 20 169]
[11]	Chen X J, Ma M Z, Luo S Z, Zhu Z H 2004 Atom.Mo1. Phys. 21 19 (in Chinese) [陈晓军, 马美仲, 罗顺忠, 朱正和 2004 原子与分子物理学报 21 19]
[12]	Huang D H, Wang F H, Zhu Z H 2008 Acta Chim. Sinica 66 1599 (in Chinese) [黄多辉, 王藩侯, 朱正和 2008 化学学报 66 1599]
[13]	Zhu Z H, Yu H G 1997 Molecular sttucture and Molecular Potential Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社)]
[14]	Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学 (北京: 科学出版社)]
[15]	Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure(IV) constants of diatomic molecules (New York: Van Nostrand Reinhold Company)
[16]	Yan Y Z, Hu L B 2010 Chin. Phys. B 19 047203
[17]	Xu G L, Liu X F, Xie H X, Zhang X Z, Liu Y F 2010 Chin. Phys. B 19 113101
[18]	Luo Y P, Tien L G, Tsai C H,Li M H, Li F Y 2011 Chin. Phys. B 20 017302
[19]	Zhao J L, Li Z W, Yang D X, Ma Y H 2004 Chin. Phys. 13 1464
[20]	Yan Y Z, Li H W, Hu L B 2009 Chin. Phys. B 18 2981
[21]	He J Y, Long Z W, Long C Y, Cai S H 2010 Acta Phys. Sin. 59 1651 (in Chinese) [何建勇, 隆正文, 龙超云, 蔡绍洪 2010 物理学报 59 1651]
[22]	Xu G L, Liu X F, Xia Y Z, Zhang X Z, Liu Y F 2010 Acta Phys. Sin. 59 7756 (in Chinese) [徐国亮, 刘雪峰, 夏要争, 张现周, 刘玉芳 2010 物理学报 59 7756]

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