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The ground state parameters, the dipole moment, the charge distribution and the energies of MOs of methyl acrylate under different intense electric fields are optimized using the density functional theory (DFT)B3LYP based on the 6-311+ +G* * basis set level. The excitation energies, the wavelengths, the oscillator strengths from ground state to the first nine different excited states are calculated employing the revised hybrid CIS-DFT method (CIS-B3LYP) without external electric field, and the excited states under different electric fields are also investigated. The results show that the molecular geometry is strongly dependent on electric field strength, and the energy proves to increase before decreasing but the dipole moment behaves in a contrary manner. The excitation energies of the first nine excited states of methyl acrylate decrease with the increase of the applied electric field, indicating that the molecule is easy to excite and dissociate in the electric field .The wavelength is also increase with the increase of electric field, and its electronic transition spectrum covers from the ultraviolet to infrared.
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Keywords:
- methyl acrylate /
- external electric field /
- oscillator strength /
- excitation energy
[1] Laleve'e J, Graff B, Allonas X, Fouassier J P 2007J. Phys. Chem A 111 6991
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[10] Kjeellberg P,Zhi H, Tonu P 2003 J. Phys.Chem. B 107 13737
[11] Zhu Z H, Fu Y B, Gao T, Chen Y L, Chen X J 2003 Atom. Mol. Phys.20 169 (in Chinese) 银亮、陈晓军 2003 原子与分子 20 169]
[12] Xu G L,Zhu Z H,Ma M Z, Xie A D 2005 Acta Phys. Sin. 54 3087 (in Chinese)[徐国亮、朱正和、马美仲、谢安东 2005 54 3087]
[13] Frisch M J, Trucks G W, Bernhard S H Gaussian03, Revision B 03,2003, (Pittsburgh PA: Gaussian Inc.)
[14] Grozema F C, Telesca R, Joukman H T 2001 Chem. Phys. 115 10014
[15] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin. 56 5704(in Cjinese)[徐国亮、刘玉芳、孙金锋、张现周、朱正和 2007 56 5704]
[16] Dhurba R,Harshad J,Anant D K,Shridhar P G,Rajeev K P 2007 J. Phys. Chem. A 111 9111
[17] Teresa B F,Xuling G,Mei-Ling S,Laurence A N 1998 J.Phys.Chem. A 102 3352
[18] Ruan W,Luo W L,Zhang L, Zhu Z H 2008 Acta Phys. Sin. 57 6207 (in Chinese)[阮 文、罗文浪、张 莉、朱正和 2008 57 6207]
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[1] Laleve'e J, Graff B, Allonas X, Fouassier J P 2007J. Phys. Chem A 111 6991
[2] García-Expo'sito E, Bearpark M J, Ortuno R M, Robb M A, Branchadell V 2002 J. Org. Chem. 67 6070
[3] Iwamae A, Hishikawa A, Yamanouchi K 2000Phys. B: At. Mol. Opt. Phys. 33 223
[4] Ellert C,Corkum P B 1999 Phys. Rev. A 59 R 3170
[5] Walsh T D G., Strach L, Chin S L 1998 Phys. B: At. Mol. Opt. Phys.31 4853
[6] Huang D H, Wang F H, Zhu Z H 2008 Acta Chim.Sin. 66 1599(in Chinese)[黄多辉、王藩侯、朱正和 2008 化学学报 66 1599]
[7] Grimme S, Chem. 1996 Phys. Lett.12 259
[8] 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]
[9] Grozema F C, Telesca R.,Joukman H T 2001Chem. Phys.115 10014
[10] Kjeellberg P,Zhi H, Tonu P 2003 J. Phys.Chem. B 107 13737
[11] Zhu Z H, Fu Y B, Gao T, Chen Y L, Chen X J 2003 Atom. Mol. Phys.20 169 (in Chinese) 银亮、陈晓军 2003 原子与分子 20 169]
[12] Xu G L,Zhu Z H,Ma M Z, Xie A D 2005 Acta Phys. Sin. 54 3087 (in Chinese)[徐国亮、朱正和、马美仲、谢安东 2005 54 3087]
[13] Frisch M J, Trucks G W, Bernhard S H Gaussian03, Revision B 03,2003, (Pittsburgh PA: Gaussian Inc.)
[14] Grozema F C, Telesca R, Joukman H T 2001 Chem. Phys. 115 10014
[15] Xu G L, Liu Y F, Sun J F, Zhang X Z, Zhu Z H 2007 Acta Phys. Sin. 56 5704(in Cjinese)[徐国亮、刘玉芳、孙金锋、张现周、朱正和 2007 56 5704]
[16] Dhurba R,Harshad J,Anant D K,Shridhar P G,Rajeev K P 2007 J. Phys. Chem. A 111 9111
[17] Teresa B F,Xuling G,Mei-Ling S,Laurence A N 1998 J.Phys.Chem. A 102 3352
[18] Ruan W,Luo W L,Zhang L, Zhu Z H 2008 Acta Phys. Sin. 57 6207 (in Chinese)[阮 文、罗文浪、张 莉、朱正和 2008 57 6207]
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