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In order to achieve the goal of degenerating organic pollutant nitrochlorobenzene, the influence of electric field on molecular structure and electronic spectrum and so on is studied by applying an external parallel electric field. Take paranitrochlorobenzene as a study object, the method B3LYP of the density functional theory at 6-311+g(d, p) level is used to calculate its molecucar structure, dipole moments and total energies of the ground state under different external electric fields (from 0 to 0.025 a.u.) in this paper. On this basis, the time-dependent density functional theory is used to study the influences of external electric field on excited wavelength and oscillator strength of the first six excited states. The results show that bond lengths (C–Cl, C–N) increase rapidly and bond energy decrease rapidly with the increase of field intensity. At the same time, bond length (C–C, C–H) changes of benzene ring are very small, and the increases or decreases are not uniform. This illustrates that molecular degradation may lead to the fractures of bonds (C–Cl, C–N), and the benzene ring is relatively stable. what is more, the molecular total energy first increases then decreases, and the dipole moment first decreases then increases with the increase of the field intensity. In addition , the maximum absorption wavelength first slowly decreases, and then increases rapidly with the increase of the field intensity, which causes the electron transition to be relatively easy, while oscillator strength changes relatively complex in anner.
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Keywords:
- paranitrochlorobenzene /
- external electric field /
- denstity functional theory /
- time-dependent density functional theory
[1] Xu Y M, Dai X H, Sun Y, Lin D S 2008 J. Irriga. Drain 27 5 (in Chinese) [徐应明, 戴晓华, 孙 扬, 林大松 2008 灌溉排水学报 27 5]
[2] Li Q, Minami M, Inagaki H 1998 Toxicology 127 223
[3] Travlos G S, Mahler J, Ragan H A 1996 Fundament. Appl. Toxicol. 30 75
[4] Xu X B, Dai S J, Huang Y Y 1998 Typical Changes and Ecological Effects of Chemical Contaminants in the Environment (Beijing: Science Press) pp88-115 (in Chinese) [徐晓白, 戴树桂, 黄玉瑶 1998典型化学污染物在环境中的变化及生态效应 (北京: 科学出版社) 第88–115页]
[5] An T C, Zhang M L, Zhu X H, Xiong Y, Fu J M, Sheng G Y 2003 China Water & Wastewater 19(9) 25 (in Chinese) [安太成, 张茂林, 朱锡海, 熊亚, 傅家谟, 盛国英 2003中国给水排水 19(9) 25]
[6] Wang S H, Ding G D, Hou H Q 2002 Techniq. Equipment Environ. Pollut. Control 3 14 (in Chinese) [王淑惠, 丁根娣, 侯惠奇 2002环境污染治理技术与设备 3 14]
[7] 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]
[8] Grozema F C, Telesca R, Joukman H T 2001Chem. Phys. 115 10014
[9] Kjeellberg P, Zhi H, Tonu P J 2003 Phys. Chem. B 107 13737
[10] 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]
[11] Chen X J, Luo S Z, Jiang S B, Huang W, Gao X L, Ma M Z, Zhu Z H 2004 Chin. J. Atom. Mol. Phys. 21 203
[12] Frisch M J, Trucks G W, Schegel H B 2003 Gaussian 03, Re-vision B 03, Pittsburgh P A: Gaussian, Inc.
[13] Cai S H, Zhou Y H, He J Y 2011 Acta Phys. Sin. 60 093102 (in Chinese) [蔡绍洪, 周业宏, 何建勇 2011 60 093102]
[14] 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]
[15] Fan K N 2001 Spectrum Guide (Beijing: Higher Education Press) p95 (in Chinese) [范康年 2001谱学导论 (北京: 高等教育出版社) 第95页]
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[1] Xu Y M, Dai X H, Sun Y, Lin D S 2008 J. Irriga. Drain 27 5 (in Chinese) [徐应明, 戴晓华, 孙 扬, 林大松 2008 灌溉排水学报 27 5]
[2] Li Q, Minami M, Inagaki H 1998 Toxicology 127 223
[3] Travlos G S, Mahler J, Ragan H A 1996 Fundament. Appl. Toxicol. 30 75
[4] Xu X B, Dai S J, Huang Y Y 1998 Typical Changes and Ecological Effects of Chemical Contaminants in the Environment (Beijing: Science Press) pp88-115 (in Chinese) [徐晓白, 戴树桂, 黄玉瑶 1998典型化学污染物在环境中的变化及生态效应 (北京: 科学出版社) 第88–115页]
[5] An T C, Zhang M L, Zhu X H, Xiong Y, Fu J M, Sheng G Y 2003 China Water & Wastewater 19(9) 25 (in Chinese) [安太成, 张茂林, 朱锡海, 熊亚, 傅家谟, 盛国英 2003中国给水排水 19(9) 25]
[6] Wang S H, Ding G D, Hou H Q 2002 Techniq. Equipment Environ. Pollut. Control 3 14 (in Chinese) [王淑惠, 丁根娣, 侯惠奇 2002环境污染治理技术与设备 3 14]
[7] 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]
[8] Grozema F C, Telesca R, Joukman H T 2001Chem. Phys. 115 10014
[9] Kjeellberg P, Zhi H, Tonu P J 2003 Phys. Chem. B 107 13737
[10] 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]
[11] Chen X J, Luo S Z, Jiang S B, Huang W, Gao X L, Ma M Z, Zhu Z H 2004 Chin. J. Atom. Mol. Phys. 21 203
[12] Frisch M J, Trucks G W, Schegel H B 2003 Gaussian 03, Re-vision B 03, Pittsburgh P A: Gaussian, Inc.
[13] Cai S H, Zhou Y H, He J Y 2011 Acta Phys. Sin. 60 093102 (in Chinese) [蔡绍洪, 周业宏, 何建勇 2011 60 093102]
[14] 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]
[15] Fan K N 2001 Spectrum Guide (Beijing: Higher Education Press) p95 (in Chinese) [范康年 2001谱学导论 (北京: 高等教育出版社) 第95页]
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