| 氟利昂C2Cl2F4分子的光谱及解离动力学研究 |
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| 引用本文： | 何仲福,李凌昊,刘玉柱,罗礼海,王亚丽,秦朝朝.氟利昂C2Cl2F4分子的光谱及解离动力学研究[J].南京气象学院学报,2016,8(2):181-185. |
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| 作者姓名： | 何仲福 李凌昊 刘玉柱 罗礼海 王亚丽 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;江苏省大气环境与装备技术协同创新中心, 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, 210044 |
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| 基金项目： | 国家自然科学基金(11304157);河南省教育厅科技研究重点项目 (15A140024);南京信息工程大学大创项目(201510300194);南京信息工程大学"优秀本科毕业论文(设计)支持计划" |
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| 摘 要： | 采用密度泛函B3LYP理论对氟利昂C2Cl2F4 (F-114)在6-31G++(d,p)基组水平上进行分子结构优化、红外光谱计算,理论计算所得结果与实验结果基本吻合.此外又通过从头算CIS方法计算了C2Cl2F4及其离子的低激发态,将所得分子低激发态的键长、键角及二面角等参数进行了对比分析,并得到了C2Cl2F4分子的UV-Vis光谱和分子前线轨道,最后对C2Cl2F4+离子的低激发态光解离动力学进行了分析.
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| 关 键 词： | 臭氧空洞 氟利昂F114 光解离 密度泛函理论 红外光谱 UV-Vis光谱 |
| 收稿时间： | 2015/5/25 0:00:00 |
Spectra and photodissociation dynamics of Freon C2Cl2F4 |
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| HE Zhongfu,LI Linghao,LIU Yuzhu,LUO Lihai,WANG Yali and QIN Chaochao.Spectra and photodissociation dynamics of Freon C2Cl2F4[J].Journal of Nanjing Institute of Meteorology,2016,8(2):181-185. |
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| Authors: | HE Zhongfu LI Linghao LIU Yuzhu LUO Lihai WANG Yali 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;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology (CICAEET), 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 Electronic Engineering, Henan Normal University, Xinxiang 453007 |
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| Abstract: | The molecular structure optimization of Freon C2Cl2F4 (F-114) and infrared (IR) spectra were obtained by density functional theory (B3LYP/6-31G++(d,p)) calculations,and the calculated IR spectra are in good agreement with experimental results.Additionally,the excited state and low ionic excited states of Freon C2Cl2F4 were calculated by performing ab initio calculations with CIS method.The obtained bond length,bond angle and dihedral angle for the low molecular excited states are compared and analyzed.Meanwhile,UV-Vis spectra and molecular frontier orbits for the C2Cl2F4 are obtained.Finally,the photodissociation dynamics of the low ionic excited states of the ionic cation C2Cl2F4+ are discussed. |
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| Keywords: | the ozone hole Freon114 photodissociation Density Functional Theory(DFT) IR spectrum UV-Vis spectrum |
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