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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.
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Keywords:
- LiF molecule /
- external electric field /
- electronic structure /
- physical properties
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[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]
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[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 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 60 026102]
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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 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 59 7756]
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[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 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 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 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 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 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 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 59 7756]
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