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| 外场下丙烯酸甲酯的激发特性研究 |
| 蔡绍洪1, 周业宏2, 何建勇2 |
| (1)贵州财经学院贵州省经济系统仿真重点实验室,贵阳 550004;贵州大学理学院,贵阳 550025; (2)贵州大学理学院,贵阳 550025 |
| Excited states structure for methyl acrylate under external electric field |
| Zhou Ye-Hong1, He Jian-Yong1, Cai Shao-Hong2 |
| (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 |
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摘要： 采用密度泛函B3LYP方法在6-311+ +G* *基组上优化了不同外电场作用下丙烯酸甲酯分子的基态几何结构、电偶极矩和分子的总能量,并且分析了分子的HOMO-3到LUMO+3轨道的能量变化,然后利用杂化CIS-DFT方法(CIS-B3LYP)在相同基组下探讨了无电场时丙烯酸甲酯分子前9个激发态的激发能、波长和振子强度和外电场对丙烯酸甲酯分子激发态的影响规律.结果表明,分子的几何构型与外电场大小有着较强的依赖关系.随着外电场的增大,分子总能量先增大后减小,电偶极矩μ先减小后增大,激发能随电场
关键词：
丙烯酸甲酯
外电场
振子强度
激发能
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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.
Keywords：
methyl acrylate
external electric field
oscillator strength
excitation energy
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收稿日期: 2010-09-02
出版日期: 2011-09-15
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| 基金: 国家自然科学基金(批准号:10647005),贵州省教育厅自然科学研究项目(批准号:2008038,20090133)和贵州大学研究主创新基金(批准号:2010042)资助的课题. |
| 引用本文: |
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蔡绍洪,周业宏,何建勇. 外场下丙烯酸甲酯的激发特性研究. 物理学报, 2011, 60(9): 093102.
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| Cite this article: |
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Cai Shao-Hong,Zhou Ye-Hong,He Jian-Yong. Excited states structure for methyl acrylate under external electric field. Acta Phys. Sin., 2011, 60(9): 093102.
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| URL: |
| http://wulixb.iphy.ac.cn/CN/Y2011/V60/I9/093102 |
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2011, Vol. 60 
