摘要
采用密度泛函理论B3LYP方法,在6-31G(d)的水平上对两种反式-双(二甲基苯膦)铂配合物的几何构型进行优化,在获得稳定构型基础上,利用TD-B3LYP方法得到体系的UV-Vis吸收光谱,并用有限场(FF/B3LYP)方法探讨体系的二阶非线性光学性质(NLO).结果表明,此类铂配合物具有较大的二阶极化率,以及在可见光范围内透明等优点,是具有很好应用前景的非线性光学材料.
The geometric structures of trans-bis（dimethylphenylphosphine）platinum complexes were optimized with B3LYP/6-31G（d） method. The UV-Vis absorption spectroscopy were obtained with TD-B3LYP method,moreover, the second-order nonlinear optical coefficients were calculated combined with FF/B3LYP. The results indicated that this class of platinum complexes was potential application nonlinear optical materials, owing to larger molecular second-order NLO response and high transparency.
出处
《分子科学学报》
CAS
CSCD
2007年第2期146-148,共3页
Journal of Molecular Science
关键词
铂配合物
电子结构
二阶非线性光学性质
密度泛函理论
platinum complex
electronic structure
second-order nonlinear optical properties
density functional theory
