摘要
在含时杂化密度泛函理论的水平上,研究了二茂铁分子的非线性光学性质.计算结果表明,在低能量范围内,二茂铁分子存在一个电荷转移态.利用两态模型计算了分子的一阶非线性超极化率βZ,并讨论了基矢效应和βZ的色散关系,计算结果与实验结果符合得较好.
The time dependent density functional theory is used to study the nonlinear optical properties of a ferrocenyl derivative. There is one charge-transfer state for the molecule at low energy regime. The two-state model is formulated to calculate the first-order hyperpolarizability of the molecule, and the basis set effect and the dispersion of first-order hyperpolarizability are discussed. The numerical calculations are in good agreement with the experimental measurement.
出处
《山东师范大学学报（自然科学版）》
CAS
2005年第4期30-32,共3页
Journal of Shandong Normal University(Natural Science)
基金
山东省自然科学基金资助项目(Y2004A08)
关键词
一阶超极化率
两态模型
二茂铁衍生物
first-order hyperpolarizability
two-state model
ferrocenyl derivative
