密度泛函交换关联势与过渡金属化合物光学非线性的计算研究  

Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes

作　　者：张明昕[1] 吴克琛[1] 刘彩萍[1] 韦永勤[1] 

机构地区：[1]中国科学院福建物质结构研究所结构化学国家重点实验室,福州350002

出　　处：《物理学报》2005年第4期1762-1770,共9页Acta Physica Sinica

基　　金：国家自然科学基金重大项目 (批准号 :90 2 0 3 0 17);国家自然科学基金 (批准号 :2 0 173 0 64 )资助的课题~~

摘　　要：在优化几何构型的基础上 ,对一系列强关联过渡金属化合物 ,采用密度泛函理论方法中各种交换关联势计算了电子偶极矩、一阶光学极化率和一阶光学超极化率 .考虑基组和频率影响 ,对比从头算MP2 ,HF方法及实验值 ,评价了各种交换关联势的计算表现 .在此基础上 ,讨论新的混合密度泛函交换关联势 ,以提高密度泛函理论方法计算含有过渡金属体系非线性光学性质的精度 .Dipole moments, polarizabilities and first hyperpolarizabilities of a series of transition metal complexes have been studied by employing various exchange-correlated potentials within the density functional theory (DFT). Taking into consideration the basis set and frequency-dispersion effects, the efficiencies of these potentials have been calibrated by comparing with the ab initio results of MP2, HF and experimental measurements. The effect of different portion of exchanged-correlated functional of hybrid-DFT on dipole moment, polarizability and first hyperpolarizability has been discussed as well.

关 键 词：密度泛函交换关联势 过渡金属化合物 非线性光学 电子偶极矩 

分 类 号：O641[理学—物理化学]