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王传奎
引用本文:王彦华,苏燕,陶丽敏,王传奎.王传奎[J].原子与分子物理学报,2003,20(2):255-260.
作者姓名:王彦华  苏燕  陶丽敏  王传奎
作者单位:山东师范大学物理系原子与分子物理研究室,济南,250014
基金项目:山东省自然科学基金 (A2 0 0 0Y0 3 ),高等学校骨干教师资助课题~~
摘    要:在杂化密度泛函理论的水平上研究了硝基苯氨(para—nitroaniline—pNA)分子的几何结构,并采用含时密度泛函理论(Time Dependent Density Functional Theory-TDDFT)研究了pNA分子的非线性光学性质。利用两态模型计算了pNA分子的一阶非线性光学超极化率β,并讨论了基矢效应和βz的色散关系。研究结果表明,对于该类分子,利用6—31 G基函数组可以得到收敛的结果。对于处于汽相的pNA分子,计算得到的结果和最近的实验结果符合得很好。对于在较低的频率范围内,两态模型给出的βz的色散关系和实验结果符合得较好;在较高的频率范围内,还应考虑其它态的贡献。

关 键 词:硝基苯氨分子  —阶超极化率  色散关系  杂化密度泛函理论  几何结构  两态模型  非线性光学超极化率
文章编号:1000-0364(2003)02-0255-06
收稿时间:2002/9/30
修稿时间:2002年9月30日

The first-order hyperpolarizability dispersion of para-nitroaniline
WANG Yan hua,SU Yan,TAO Li min,WANG Chuan kui.The first-order hyperpolarizability dispersion of para-nitroaniline[J].Journal of Atomic and Molecular Physics,2003,20(2):255-260.
Authors:WANG Yan hua  SU Yan  TAO Li min  WANG Chuan kui
Abstract:The hybrid density functional theory is embraced to optimize the geometry of the para nitroaniline (pNA) molecule. Then time dependent density functional theory (TDDFT) is used to study the nonlinear optical properties of pNA molecule. The two state model is formulated to calculate the first order hyperpolarizabilty of pNA and the basis set effect is discussed. Numerical calculations show that the convergent results can be reached by 6-31++G * basis set for the molecule. The two state model can predict results of the first order hyperpolarizabilty which consist with experimental measurements in the lower energy range of the radiation field. However, for the higher energy of the radiation field, the dispersion of the first order hyperpolarizabilty given by the two state model doesn't agree with experimental observation well, which indicates that the contribution of the other states should be considered and the solvent effect can not be neglected.
Keywords:Nonlinear optical hyperpolarizabilty  Two  state model  Para  nitroaniline
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