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The method B3LYP of the density functional theory （DFT） at 6-311++G（d, p） level has been used to obtain equilibrium structure of the ground state of CaS molecule, optimized parameters, dipole moment, charge distribution, HOMO energy level, LUMO energy level, energy gaps, infrared spectrum and harmonic frequency under different external electric fields ranging from -0.03 a.u. to 0.045 a.u. The results shows that with increasing the external electric field, the molecular geometry becomes strongly dependent on the field strength and behaves asymmetrically to the direction of the applied electric field. At the same time, the bond length and dipole moment μ of the ground state are changed from decreasing to increasing. At F=0.02 a.u., the minimum of bond length and dipole moment are 0.2289 nm and 1.5969 D. HOMO energy level and LUMO energy level are changed from increasing to decreasing. A decrease of the total energy gaps are found in the process of increasing the external electric field, which tells that the molecule is excited easily under a specific electric field. Excitation energies and oscillator strengths are affected by the external electric field. These results are useful for the study on the electroluminescence of CaS molecule.
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Keywords:
- external electric field /
- optimized parameters /
- energy gap /
- excitation
[1] ［1］Iwamae A, Hishikawa A, Yamanouchi K 2000 J. Phys. B: At Mol. Opt. Phys. 33 223
[2] ［2］Ellert C, Corkum P B 1999 Phys. Rev. A 59 R3170
[3] ［3］Ellert C, Stapelfeldt H, Constant E 1998 Phil. Trans. R. Soc. Lond. A356 329
[4] ［4］Ledingham K W D, Singhal R P, Smith D J 1998 J. Phys. Chem. A 102 3002
[5] ［5］Walsh T D G, Strach L, Chin S L 1998 J. Phys. B: At. Mol. Opt. Phys. 31 4853
[6] ［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] ［7］Hu S D, Zhang B , Li Z J 2009 Chin. Phys. B 18 315
[8] ［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 58 3052］
[9] ［9］Xu G L, Lü 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 58 3058］
[10] ］Zhang X Y, Liu Q S, Lu L P, Wang X C, Bai Z H 2005 J. In. Chem 21 665（in Chinese）［张希艳、刘全生、卢利平、王晓春、柏朝辉2005 无机化学学报21 665］
[11] ］Haworth N L, Sullivan M B, Wilson A K 2005 J. Phys. Chem. A 109 9156
[12] ］Qiu K R, Lindqvist O, Mattisson T 1998 Ind. Eng. Chem. Res. 37 923
[13] ］Ozawa S, Morita Y, Huang L, Matsuda H 2000 Energy. Fuels 14 138
[14] ］Wu S J, Uddin M A, Sasaoka E J 2005 Energy. Fuels 19 864
[15] ］Brooks M W, Lynn S 1997 Ind. Eng. Chem. Res. 36 4236
[16] ］Frisch M J, Trucks G W, Bernhard S H 2003 Gaussian03, Revision B03 （Pittsburgh PA: Gaussian Inc.）
[17] ］Huber K P, Herzberg G 1978 Molecular Spectra and Molecular Structure IV Constants of Diatomic Molecules（New York: Van Nostrand Reinhold Company） p126
[18] ］Feng J K, Li J, Wang Z Z 1990 Int. J .Quantum .Chem. 37 599
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[1] ［1］Iwamae A, Hishikawa A, Yamanouchi K 2000 J. Phys. B: At Mol. Opt. Phys. 33 223
[2] ［2］Ellert C, Corkum P B 1999 Phys. Rev. A 59 R3170
[3] ［3］Ellert C, Stapelfeldt H, Constant E 1998 Phil. Trans. R. Soc. Lond. A356 329
[4] ［4］Ledingham K W D, Singhal R P, Smith D J 1998 J. Phys. Chem. A 102 3002
[5] ［5］Walsh T D G, Strach L, Chin S L 1998 J. Phys. B: At. Mol. Opt. Phys. 31 4853
[6] ［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] ［7］Hu S D, Zhang B , Li Z J 2009 Chin. Phys. B 18 315
[8] ［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 58 3052］
[9] ［9］Xu G L, Lü 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 58 3058］
[10] ］Zhang X Y, Liu Q S, Lu L P, Wang X C, Bai Z H 2005 J. In. Chem 21 665（in Chinese）［张希艳、刘全生、卢利平、王晓春、柏朝辉2005 无机化学学报21 665］
[11] ］Haworth N L, Sullivan M B, Wilson A K 2005 J. Phys. Chem. A 109 9156
[12] ］Qiu K R, Lindqvist O, Mattisson T 1998 Ind. Eng. Chem. Res. 37 923
[13] ］Ozawa S, Morita Y, Huang L, Matsuda H 2000 Energy. Fuels 14 138
[14] ］Wu S J, Uddin M A, Sasaoka E J 2005 Energy. Fuels 19 864
[15] ］Brooks M W, Lynn S 1997 Ind. Eng. Chem. Res. 36 4236
[16] ］Frisch M J, Trucks G W, Bernhard S H 2003 Gaussian03, Revision B03 （Pittsburgh PA: Gaussian Inc.）
[17] ］Huber K P, Herzberg G 1978 Molecular Spectra and Molecular Structure IV Constants of Diatomic Molecules（New York: Van Nostrand Reinhold Company） p126
[18] ］Feng J K, Li J, Wang Z Z 1990 Int. J .Quantum .Chem. 37 599
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