| 太赫兹波段PCH7液晶分子极化率密度泛函研究 |
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| 引用本文： | 陈泽章,蒋利娟.太赫兹波段PCH7液晶分子极化率密度泛函研究[J].原子与分子物理学报,2017,34(6):985-989. |
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| 作者姓名： | 陈泽章 蒋利娟 |
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| 作者单位： | 新乡学院 物理与电子工程学院,新乡学院 物理与电子工程学院 |
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| 基金项目： | 国家自然科学基金(51502081,61540016)，河南省高校科技创新人才支持计划项目（14HASTIT044)，河南省教育厅科学技术研究重点项目（14A140030），新乡学院“理论物理”重点学科建设资助 |
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| 摘 要： | 本文采用密度泛函方法计算了液晶分子PCH7在太赫兹波段的动态极化率,采用B3LYP/6-311G(d)方法对PCH7分子进行几何结构优化,在优化构型基础上,采用M06-2x/6-311++G(2d,p)方法计算了体系分子在589nm和1.5THz时的含频极化率,通过极化率密度考察了尾链、核心结构和极性取代基等不同基团对极化率数值的贡献.
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| 关 键 词： | 液晶 太赫兹 密度泛函 极化率 |
| 收稿时间： | 2016/9/11 0:00:00 |
| 修稿时间： | 2016/10/11 0:00:00 |
A DFT Study on the Polarizability Properties of Liquid Crystal PCH7 in the THz Range |
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| Chen Ze-Zhang and Jiang Li-Juan.A DFT Study on the Polarizability Properties of Liquid Crystal PCH7 in the THz Range[J].Journal of Atomic and Molecular Physics,2017,34(6):985-989. |
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| Authors: | Chen Ze-Zhang and Jiang Li-Juan |
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| Abstract: | In this work, the polarizability properties in THz range of liquid crystal(LC) PCH7 were investigated by density functional theory (DFT). The geometry of the studied liquid crystal was optimized at B3LYP levels with the standard 6-311G(d) basis set. From the optimized geometries the molecule THz polarizabilities of liquid crystal PCH7 were calculated by the M06-2x functional with 6-311++G (2d, p) basis set, and they were found to be in good agreement with the experimental data. We have used the finite field (FF) approach and polarizability density analysis (PDA) to investigate and interpret the impact of alkyl chain and core structure on the microscopic polarizability of the LC molecule. |
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