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The ground states parameters, dipole moment, charge distribution of chloroethylene under different intense electric fields ranging from 0 to 0.05 a. u. are optimized using density functional theory (DFT)B3P86 at 6-311G basis set level. Without external electric fields, the excitation energy, wavelength, oscillator strengths from ground state to the first nine different excited states are calculated by employing the revised hybrid CIS-DFT method (CIS-B3P86) and the excited states under different electric fields are also investigated. The results show that with increasing the electric field the molecular geometry is strongly dependent on the field strength. The whole energy are proved firstly increasing, then decreasing and the dipole moment firstly decreasing then increasing. The excitation energies of the first nine excited states of chloroethylene decrease with the increase of the applied electric field, indicating that the molecule is easy to be excited and dissociated under the electric field.
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Keywords:
- excited state /
- external electric field /
- excitation energy /
- oscillator strength
[1] Kielhorn J, Melber C, Wahnschaffe U, Aitio A, Mangelsdorf I 2000 Health Perspect 180 579
[2] Reilly P T A, Xie Y, Gordon R J 1991 Chem. Phys. Lett. 179 511
[3] Mo Y, Tonokura K, Matsumi Y, Kawasaki M, Sato T, Arikawa T, Teilly P T A, Xie Y, Yang Y A, Gordon R J 1992 J. Chem. Phys. 97 4815
[4] Huang Y, Yang Y A, He G, Gordon R J 1993 J. Chem. Phys. 99 2752
[5] Chang J L, Li R, Wu J C, Shieh J C, Chen Y T 2001 J. Chem. Phys. 115 5925
[6] Chang J L, Shieh J C, Wu J C, Li R, Chen Y T 2000 Chem. Phys. Lett. 325 369
[7] Iwamae A, Hishikawa A, Yamanouchi K 2000 Phys. B: At. Mol. Opt. Phys. 33 223
[8] Ellert C, Corkum P B 1999 Phys. Rev. A 59 R3170
[9] Walsh T D G, Strach L, Chin S L 1998 Phys. B: At. Mol. Opt. Phys. 31 4853
[10] Huang D H, Wang F H, Zhu Z H 2008 Acta Chem. Sin. 66 1599 (in Chinese) [黄多辉、 王藩侯、 朱正和 2008 化学学报 66 1599]
[11] Sun Z G, Cong S L, Lou N Q, Chin J 2002 Chem. Phys. 15 161
[12] Grimme S 1996 Chem. Phys. Lett. 12 259
[13] Xu G L, Lv 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、孙金锋2009 58 3058]
[14] Grozema F C, Telesca R, Joukman H T2001 Chem. Phys. 115 10014
[15] Kjeellberg P, Zhi H, Tonu, P J 2003 Phys. Chem. B 107 13737
[16] Zhu Z H, Fu Y B, Gao T, Chen Y L, Chen X J 2003 Atom. Mol. Phys. 20 169(in Chinese)[朱正和、 傅依备、 高 涛、 陈银亮、 陈晓军 2003 原子与分子 20 169]
[17] Yuan W, Luo W L, Zhang L, Zhu Z H 2008Acta Phys. Sin. 57 6207 [阮 文、 罗文浪、 张 莉、 朱正和 2008 57 6207]
[18] Frisch M J, Trucks G W, Bernhard S H 2003 Gaussian03 , Revision B03 (Pittsburgh PA: Gaussian Inc.)
[19] 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]
[20] Herzberg G 1966 Van Nostrand Reinhold 745
[21] Chang J L, Chen Y T 2002 J. Chem. Phys. 116 7518
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[1] Kielhorn J, Melber C, Wahnschaffe U, Aitio A, Mangelsdorf I 2000 Health Perspect 180 579
[2] Reilly P T A, Xie Y, Gordon R J 1991 Chem. Phys. Lett. 179 511
[3] Mo Y, Tonokura K, Matsumi Y, Kawasaki M, Sato T, Arikawa T, Teilly P T A, Xie Y, Yang Y A, Gordon R J 1992 J. Chem. Phys. 97 4815
[4] Huang Y, Yang Y A, He G, Gordon R J 1993 J. Chem. Phys. 99 2752
[5] Chang J L, Li R, Wu J C, Shieh J C, Chen Y T 2001 J. Chem. Phys. 115 5925
[6] Chang J L, Shieh J C, Wu J C, Li R, Chen Y T 2000 Chem. Phys. Lett. 325 369
[7] Iwamae A, Hishikawa A, Yamanouchi K 2000 Phys. B: At. Mol. Opt. Phys. 33 223
[8] Ellert C, Corkum P B 1999 Phys. Rev. A 59 R3170
[9] Walsh T D G, Strach L, Chin S L 1998 Phys. B: At. Mol. Opt. Phys. 31 4853
[10] Huang D H, Wang F H, Zhu Z H 2008 Acta Chem. Sin. 66 1599 (in Chinese) [黄多辉、 王藩侯、 朱正和 2008 化学学报 66 1599]
[11] Sun Z G, Cong S L, Lou N Q, Chin J 2002 Chem. Phys. 15 161
[12] Grimme S 1996 Chem. Phys. Lett. 12 259
[13] Xu G L, Lv 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、孙金锋2009 58 3058]
[14] Grozema F C, Telesca R, Joukman H T2001 Chem. Phys. 115 10014
[15] Kjeellberg P, Zhi H, Tonu, P J 2003 Phys. Chem. B 107 13737
[16] Zhu Z H, Fu Y B, Gao T, Chen Y L, Chen X J 2003 Atom. Mol. Phys. 20 169(in Chinese)[朱正和、 傅依备、 高 涛、 陈银亮、 陈晓军 2003 原子与分子 20 169]
[17] Yuan W, Luo W L, Zhang L, Zhu Z H 2008Acta Phys. Sin. 57 6207 [阮 文、 罗文浪、 张 莉、 朱正和 2008 57 6207]
[18] Frisch M J, Trucks G W, Bernhard S H 2003 Gaussian03 , Revision B03 (Pittsburgh PA: Gaussian Inc.)
[19] 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]
[20] Herzberg G 1966 Van Nostrand Reinhold 745
[21] Chang J L, Chen Y T 2002 J. Chem. Phys. 116 7518
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