| 外电场下一氟代甲烷的激发与光谱性质研究 |
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| 引用本文： | 荆涛,梁冬梅,岳莉,吴学科,潘金福.外电场下一氟代甲烷的激发与光谱性质研究[J].河南大学学报(自然科学版),2011,41(6). |
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| 作者姓名： | 荆涛 梁冬梅 岳莉 吴学科 潘金福 |
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| 作者单位： | 凯里学院理学院,贵州凯里,556000 |
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| 基金项目： | 贵州省科学技术基金(黔科合J字[2011]2114号); 凯里学院院级课题(Z1109,Z1124) |
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| 摘 要： | 采用密度泛函B3LYP方法在6-31G(d,p)基组水平上,优化了不同外电场下CH3F分子的基态稳定构型、电偶极矩和分子的总能量,并分析了CH3F分子从HOMO-2到LUMO+2轨道的能量变化,然后利用杂化CIS-DFT方法在同样的基组下计算了外电场下CH3F分子的前9个激发态的激发能、波长和振子强度,结果表明,在没有外电场的条件下,CH3F分子只有一个激发态不能够激发,从基态跃迁到第5激发态.在有外电场的作用下,总能量随外电场的增加先增加后减少,偶极矩随外电场的增加先减小后增大,其前线轨道的能量随外电场的增加变化不明显.另外,外电场对CH3F分子的激发波长也产生了一定影响.
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| 关 键 词： | CH3F 激发态 外电场 激发能 |
The Excited States Structure and Spectroscopy for CH_3F under the External Electric Field |
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| JING Tao,LIANG Dong-mei,YUE Li,WU Xue-ke,PAN Jin-fu.The Excited States Structure and Spectroscopy for CH_3F under the External Electric Field[J].Journal of Henan University(Natural Science),2011,41(6). |
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| Authors: | JING Tao LIANG Dong-mei YUE Li WU Xue-ke PAN Jin-fu |
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| Institution: | JING Tao,LIANG Dong-mei,YUE Li,WU Xue-ke,PAN Jin-fu(Department of science,Kai Li University,Guizhou Kai Li 556000,China) |
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| Abstract: | The ground states parameters,dipole moment,charge distribution and the energies of MOs of CH3F under different intense electric fields are optimized using density functional theory(DFT)B3LYP based on the 6-311G(d,p) basic set level.The excitation energy,wavelength,oscillator strengthens from ground state to the first nine different excited states are calculated employing the revised hybrid CIS-DFT method(CIS-B3LYP) in external electric fields.The results show that the CH3F has only one excited state from gr... |
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| Keywords: | CH3F excited state external electric fields excited energies |
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