【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 .更多还原

【Abstract】 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.更多还原