| 第一性原理方法研究小芳香烃分子的基态性质 |
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| 引用本文： | 王金华,李泽朋.第一性原理方法研究小芳香烃分子的基态性质[J].中国科技信息,2014(9):59-62. |
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| 作者姓名： | 王金华 李泽朋 |
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| 作者单位： | [1] 天津职业技术师范大学理学院,天津300222 [2] 中国民航大学理学院,天津300300 |
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| 基金项目： | 天津市应用基础及前沿技术研究计划(11JCYBJC26900);天津职业技术师范大学科研启动基金(KYQD11012);中国民航大学科研启动基金(2011QD23X) |
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| 摘 要： | 采用基于密度泛函(DFT)和二阶多体微扰理论(MP2)的第一性原理方法对小芳香烃分子及其自由基的几何结构进行优化。计算结果表明,DFT中的B3LYP方法得到的最优化结构与实验结果符合得最好。相比大基底cc-pVTZ,小基底6-31G(d)得到的几何结构、能量与实验值符合得好。B3LYP方法计算得到氧原子在(d)位置的五苯环(C19H10O)体系最稳定。对小体系适用的理论方法(B3LYP)可以用来研究多环芳香烃(PAH)的性质。
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| 关 键 词： | BLYP 芳香烃 相对能 |
The study of ground state properties on small aromatic hydrocarbon molecules by first-principles methods |
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| Wang Jinhua,Li Zepeng.The study of ground state properties on small aromatic hydrocarbon molecules by first-principles methods[J].CHINA SCIENCE AND TECHNOLOGY INFORMATION,2014(9):59-62. |
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| Authors: | Wang Jinhua Li Zepeng |
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| Institution: | 1. School of Science, Tiaqjin University of Technology and Education, Tiarljin 300222, China 2. College of Science, Civil Aviation University of China, Tiaqjin 300222, China) |
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| Abstract: | The first-principles methods based on density functional theory （DFT）and seconuorder perturbation theory （MP2） have been used to study the structures of small aromatic hydrocarbons and their radical. The best results are demonstrated by B3LYP method. As for the geometries and energies, the smaller basis sets 6-31G （d） give good or better agreement with experiment than with cc-pVTZ. The most stable structure is that oxygen is located on （d） site of C19H100 by B3LYP calculations. The most economical and effective B3LYP method for small molecule possibly extended to general study of large polycyclic aromatic hydrocarbons （PAH） . |
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| Keywords: | B3LYP aromatic hydrocarbon relative energy |
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