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The ground states of BN molecule under different strong electric fields ranging from -0.06 a.u. to 0.06 a.u. are optimized using density functional method B3LYP at 6-311++g(d.p) level. Optimized parameters, dipole moment, charge distribution. HOMO energy, LUMO energy, energy gaps, infrared spectrum are obtained. The result shows that with the increasing of the external electric field, the correlation between molecular structure parameters and the electric field intensity becomes obvious and presents the asymmetry. In addition, TDDFT method at the same level is used to study the influence of external electric field on BN molecular excitation energy and oscillator strength, and the result shows that the electron transition spectrum is blue-shifted with the increase of the external electric field, but the intensity of the vibrator has a more complicated change, showing that the spectral intensity is affected by the electric field.
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Keywords:
- density functional theory /
- electric field /
- structure parameters /
- excited state
[1] Iwamae A, Hishikawa A, Yamanouchi K 2000 J. Phys. B: At. Mol. Opt. Phys. 33 223
[2] Ellert C, Corkum P B 1999 Phys. Rev. A 59 3170
[3] Ellert C, Stapeleldt H, Constant E 1998 Phil. Trans. R. Soc. Lond. A 356 329
[4] Ledingham K W D, Singhal R P, Smith D J 1998 J. Phys. Chem. A 102 3002
[5] Walsh T D G, Strach L 1998 J. Phys. B: At. Mol. Opt. Phys. 31 4853
[6] Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P, Chen X H 2005 Chin. Phys. 14 1101
[7] Hu S D, Zhang B, Li Z J 2009 Chin. Phys. B 18 315
[8] Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese) [黄多辉, 王藩侯, 闵军, 朱正和 2009 物理学报 58 3052]
[9] Xu G L, L W J, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2009 Acta Phys. Sin. 58 3058 (in Chinese) [徐国亮, 吕文静, 刘玉芳, 朱遵略, 张现周, 孙金峰 2009 物理学报 58 3058]
[10] Douglas A E, Can G H 1940 J. Res. A 18 179
[11] Verma R D 1989 J. Phys. B 22 3689
[12] Lorenz M, Agreiter J, Smith A M 1996 J. Chem. Phys. 104 3143
[13] Martin J M L, Lee T J, Scuseria G E 1992 J. Chem. Phys. 97 6549
[14] Lu S I 2005 J. Chem. Phys. 123 74313
[15] Gan Z, Grant D J, Harrison R J 2006 J. Chem. Phys. 125 124311
[16] Grozema G C, Telesca R, Joukman H T 2001 Chem. Phys. 115 10014
[17] Hjeellberg P, Zhi H, Tonu P 2003 J. Phys. Chem. 107 13737
[18] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Acta Phys. Sin. 61 043104 (in Chinese) [徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳 2012 物理学报 61 043104]
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[1] Iwamae A, Hishikawa A, Yamanouchi K 2000 J. Phys. B: At. Mol. Opt. Phys. 33 223
[2] Ellert C, Corkum P B 1999 Phys. Rev. A 59 3170
[3] Ellert C, Stapeleldt H, Constant E 1998 Phil. Trans. R. Soc. Lond. A 356 329
[4] Ledingham K W D, Singhal R P, Smith D J 1998 J. Phys. Chem. A 102 3002
[5] Walsh T D G, Strach L 1998 J. Phys. B: At. Mol. Opt. Phys. 31 4853
[6] Ma M Z, Zhu Z H, Chen X J, Xu G L, Zhang Y B, Mao H P, Chen X H 2005 Chin. Phys. 14 1101
[7] Hu S D, Zhang B, Li Z J 2009 Chin. Phys. B 18 315
[8] Huang D H, Wang F H, Min J, Zhu Z H 2009 Acta Phys. Sin. 58 3052 (in Chinese) [黄多辉, 王藩侯, 闵军, 朱正和 2009 物理学报 58 3052]
[9] Xu G L, L W J, Liu Y F, Zhu Z L, Zhang X Z, Sun J F 2009 Acta Phys. Sin. 58 3058 (in Chinese) [徐国亮, 吕文静, 刘玉芳, 朱遵略, 张现周, 孙金峰 2009 物理学报 58 3058]
[10] Douglas A E, Can G H 1940 J. Res. A 18 179
[11] Verma R D 1989 J. Phys. B 22 3689
[12] Lorenz M, Agreiter J, Smith A M 1996 J. Chem. Phys. 104 3143
[13] Martin J M L, Lee T J, Scuseria G E 1992 J. Chem. Phys. 97 6549
[14] Lu S I 2005 J. Chem. Phys. 123 74313
[15] Gan Z, Grant D J, Harrison R J 2006 J. Chem. Phys. 125 124311
[16] Grozema G C, Telesca R, Joukman H T 2001 Chem. Phys. 115 10014
[17] Hjeellberg P, Zhi H, Tonu P 2003 J. Phys. Chem. 107 13737
[18] Xu G L, Xie H X, Yuan W, Zhang X Z, Liu Y F 2012 Acta Phys. Sin. 61 043104 (in Chinese) [徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳 2012 物理学报 61 043104]
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