Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Excited states structure for methyl acrylate under external electric field

Zhou Ye-Hong He Jian-Yong Cai Shao-Hong

Excited states structure for methyl acrylate under external electric field

Zhou Ye-Hong, He Jian-Yong, Cai Shao-Hong
PDF
Get Citation
  • 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.
    • Funds:
    [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 物理学报 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 原子与分子物理学报 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 物理学报 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 物理学报 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 物理学报 57 6207]

  • [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 物理学报 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 原子与分子物理学报 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 物理学报 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 物理学报 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 物理学报 57 6207]

  • [1] Zhou Ye-Hong, Cai Shao-Hong. The excited states structure for chloroethylene under the external electric field. Acta Physica Sinica, 2010, 59(11): 7749-7755. doi: 10.7498/aps.59.7749
    [2] Xu Guo-Liang, Liu Xue-Feng, Xia Yao-Zheng, Zhang Xian-Zhou, Liu Yu-Fang. Excitation of Si2O molecule under external electric field. Acta Physica Sinica, 2010, 59(11): 7756-7761. doi: 10.7498/aps.59.7756
    [3] Cao Xin-Wei, Ren Yang, Liu Hui, Li Shu-Li. Molecular structure and excited states for BN under strong electric field. Acta Physica Sinica, 2014, 63(4): 043101. doi: 10.7498/aps.63.043101
    [4] Li Shi-Xiong, Wu Yong-Gang, Linghu Rong-Feng, Sun Guang-Yu, Zhang Zheng-Ping, Qin Shui-Jie. Ground state properties and excitation properties of ZnSe under different external electric fields. Acta Physica Sinica, 2015, 64(4): 043101. doi: 10.7498/aps.64.043101
    [5] Xu Guo-Liang, Xia Yao-Zheng, Liu Xue-Feng, Zhang Xian-Zhou, Liu Yu-Fang. Effect of external electric field excitation on titanium monoxide. Acta Physica Sinica, 2010, 59(11): 7762-7768. doi: 10.7498/aps.59.7762
    [6] Li Ya-Sha, Sun Lin-Xiang, Zhou Xiao, Chen Kai, Wang Hui-Yao. Structure and excitation characteristics of C5F10O under external electric field based on density functional theory. Acta Physica Sinica, 2020, 69(1): 013101. doi: 10.7498/aps.69.20191455
    [7] Xu Guo-Liang, Lü Wen-Jing, Liu Yu-Fang, Zhu Zun-Lüe, Zhang Xian-Zhou, Sun Jin-Feng. Effect of external electric field on the optical excitation of silicon dioxide. Acta Physica Sinica, 2009, 58(5): 3058-3063. doi: 10.7498/aps.58.3058
    [8] Qian Xin-Yu, Sun Yan, Liu Dong-Dong, Hu Feng, Fan Qiu-Bo, Gou Bing-Cong. Energy levels and radiative transitions of the core-excited high-spin states in boron atom (ion). Acta Physica Sinica, 2017, 66(12): 123101. doi: 10.7498/aps.66.123101
    [9] Ge Zi-Ming, Lv Zhi-Wei, Zhou Ya-Jun, Wang Zhi-Wen. Theoretical calculation of the fine-structure and term energy of the excited states 1s~2 nd(n=3,4,5 of lithium-like systems. Acta Physica Sinica, 2002, 51(12): 2733-2739. doi: 10.7498/aps.51.2733
    [10] Xu Guo-Liang, Zhang Lin, Lu Zhan-Sheng, Liu Pei, Liu Yu-Fang. Electric field effects on the excited properties of Si2N2 molecule with special configuration:a density-functional study. Acta Physica Sinica, 2014, 63(10): 103101. doi: 10.7498/aps.63.103101
  • Citation:
Metrics
  • Abstract views:  3572
  • PDF Downloads:  653
  • Cited By: 0
Publishing process
  • Received Date:  02 September 2010
  • Accepted Date:  26 October 2010
  • Published Online:  15 September 2011

Excited states structure for methyl acrylate under external electric field

  • 1. (1)School of Science, Guizhou University, Guiyang 550025, China; (2)The Key Laboratory of Economic System Simulation, Guizhou University of Finance and Economics, Guiyang 550004, China;School of Science, Guizhou University, Guiyang 550025, China

Abstract: 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.

Reference (18)

Catalog

    /

    返回文章
    返回