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无偶极矩八极分子一阶超极化率的理论计算 Theoretical Studies of First Hyperpolarizabilities of Octopolar Molecules without Dipole Moments

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Author(s): 曾薇

Journal: Applied Physics
ISSN 2160-7567

Volume: 01;
Issue: 02;
Start page: 80;
Date: 2011;
Original page

Keywords: 八极分子 | 一阶超极化率 | 溶剂效应 | 从头算 | Octopolar Molecule | First Hyperpolarizability | Solvent Effect | Ab Initio

ABSTRACT
:对4个无偶极矩的八极分子(1,3,5-triazine and 1,3,5-tricyano-benzene derivatives with the donor groups 4-N, N-diethylaminophenyl and 4-N, N-diethlaminophenylethynyl)的静态一阶超极化率β0 进行了理论计算。先在HF/D95V水平计算了一阶超极化率,比较好地重现了实验值的变化趋势。然后根据模型分子的计算,考察了电子相关效应和溶剂效应对分子非线性光学性质的影响。在假设电子相关效应和溶剂效应对相似体系的超极化率的影响幅度有相似性的基础上,粗略估计了这四个大的八极分子的一阶超极化率,得到与实验值趋势一致的结果。
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