| 氟利昂R12及其替代物的分子构型和特征光谱研究 |
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| 引用本文： | 李静,刘玉柱,程启源,陈飞,林华,秦朝朝.氟利昂R12及其替代物的分子构型和特征光谱研究[J].南京气象学院学报,2016,8(4):327-332. |
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| 作者姓名： | 李静 刘玉柱 程启源 陈飞 林华 秦朝朝 |
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| 作者单位： | 南京信息工程大学 物理与光电工程学院, 南京, 210044;南京信息工程大学 物理与光电工程学院, 南京, 210044;南京信息工程大学 物理与光电工程学院, 南京, 210044;南京信息工程大学 物理与光电工程学院, 南京, 210044;南京信息工程大学 物理与光电工程学院, 南京, 210044;河南师范大学 物理与电子工程学院, 新乡, 453007 |
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| 基金项目： | 国家自然科学基金（11304157）；江苏省“六大人才高峰”高层次人才项目（JNHB-011）；南京信息工程大学大学生实践创新训练计划（201610300042） |
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| 摘 要： | 采用密度泛函理论对氟利昂R12及其替代物R134a在B3LYP/6-311G++（d，p）基组水平上进行结构优化和特征光谱计算.首次在该高精度基组下优化得到了R12和R134a的键长、键角和二面角等分子构型参数，且通过进一步的计算，得到了这两种分子的红外光谱和拉曼光谱.其中R12红外光谱的计算结果与美国国家标准局数据库（NIST）提供的实验结果基本吻合，说明了计算结果的准确性.另外通过从头算CIS方法对能量进行计算，得到了R12和R134a的紫外可见吸收光谱.计算结果可为进一步保护大气臭氧提供有用的数据参考.
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| 关 键 词： | 氟利昂R12 氟利昂R134a 臭氧空洞 密度泛函理论 分子构型 特征光谱 |
| 收稿时间： | 2015/12/16 0:00:00 |
Molecular structure and characteristic spectra of Freon-12 and its substitute |
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| LI Jing,LIU Yuzhu,CHENG Qiyuan,CHEN Fei,LIN Hua and QIN Chaochao.Molecular structure and characteristic spectra of Freon-12 and its substitute[J].Journal of Nanjing Institute of Meteorology,2016,8(4):327-332. |
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| Authors: | LI Jing LIU Yuzhu CHENG Qiyuan CHEN Fei LIN Hua and QIN Chaochao |
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| Institution: | School of Physics and Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing 210044;School of Physics and Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing 210044;School of Physics and Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing 210044;School of Physics and Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing 210044;School of Physics and Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing 210044;College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007 |
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| Abstract: | The molecular structure optimization and characteristic spectra of Freon-12 and its substitute of Freon-134a are obtained by density theory (B3LYP/6-311G++(d,p)) calculations.The molecular configurable parameters,including bond length,bond angle and dihedral angle are calculated through high precise computation.The IR spectra and the Raman spectra of these two molecules are obtained by further calculation.The calculated IR spectra of Freon-12 are in good agreement with experimental results taken from National Institute of Standards and Technology,which proves to be accurate.Additionally,we get the UV-VIS spectra of Freon-12 and Freon-134a by calculating energy with CIS method.The computing results offer useful reference for protecting atmospheric ozone layer. |
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| Keywords: | Freon-12 Freon-134a the ozone hole density functional theory molecular structure characteristic spectra |
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