1)TDDFT含时密度泛函
1.DFT and TDDFT Investigations on the Spectroscopic Properties of Ru(Ⅱ) and Ru(Ⅲ) Complexes:[Ru(bpy)(PH_3)(-C≡CC_6H_4NO_2-p)Cl]~m (m=0,+1);Ru(Ⅱ)和Ru(Ⅲ)配合物[Ru(bpy)(PH_3)(-C≡CC_6H_4NO_2-p)Cl]~m(m=0,+1)的光谱性质的密度泛函-含时密度泛函理论研究
2.Absorption and emission properties of novel mixed ligand complex, AlQ(ClQ)2 (Q =8-quinolinolate, ClQ=5,7-dichloro-8-quinolinolate) were investigated with electronic structure calculations by time-dependant density functional theory (TDDFT) B3LYP method.以含时密度泛函理论(TDDFT)B3LYP方法通过电子结构计算研究了含氯不对称配体8-羟基喹啉铝配合物AlQ(ClQ)_2的吸收和发射光谱性质。
3.Taking into account solvent effects, the absorption spectra were investigated by time-dependent density functional theory (TDDFT) with LB94 and SAOP functional to correct local density approximation.在TZP全电子基组优化构型基础上,通过分析前线轨道组成,探讨金属及配体对C60母体影响;以LB及SAOP校正局域密度近似,用含时密度泛函(TDDFT)方法,考虑溶剂化效应,计算化合物1和2的电子吸收光谱。
英文短句/例句
1.Electronic spectrum properties of diacetic acid and its alkaline earth metal complexes:a TD-DFT and conceptant DFT study苯并咪唑羧酸及其碱土金属配合物电子光谱性质的含时密度泛函及其概念密度泛函研究
2.Time-dependent relativistic density functional study of Yb and YbOYb、YbO电子激发态的相对论含时密度泛函理论研究
3.TD-DFT Study on Electronic Spectrum Properties of 8-hydroxyquinolinato Zinc and its Derivatives;8-羟基喹啉锌配合物及其衍生物的电子光谱性质的含时密度泛函理论研究
4.TD-DFT Study on the Properties of Absorption and Emission Spectra of the Amino Derivatives of 2-(2'-Hydroxyphenyl) Benzothiazole2-(2-羟苯基)苯并噻唑氨基衍生物吸收与发射光谱的含时密度泛函研究
5.Studies on the Density Functional Theory and Computation for the Fe-containing Multiply Spin Systems;密度泛函对含铁多重态体系的理论和计算研究
6.Density Functional Theory Study on Energy Band and Density of States of ZnOZnO能带及态密度的密度泛函理论研究
7.Preparation, Characterization, Application of Nitrogen-Incorporated ZSM-5 Zeolites and Its Density Functional Theory Study含氮ZSM-5分子筛的制备、表征、应用及密度泛函理论研究
8.Density functional studies on the adsorption and dissociation of CN species on Pd(001) surface含CN分子在Pd(001)表面吸附和解离的密度泛函理论研究
9.A Density Functional Study of Small Molecule Adsorption on GaN(0001) Surface;GaN（0001）表面吸附小分子的密度泛函研究
10.Studies on the Bounds to Density Functionals for Molecules in Density Functional Theory;密度泛函理论中分子体系的界限研究
11.Density Functional Theory Study of the NiMg_n、ZrB_n Clusters;NiMg_n、ZrB_n团簇的密度泛函理论研究
12.Investigation of NiSi_n and Y_nAl Clusters Based on Density Functional Theory;基于密度泛函理论研究NiSi_n和Y_nAl团簇
13.Investigation of FeB_N(N=1-10) Clusters by Using Density Functional Theory;密度泛函理论研究FeB_N（N=1-10）团簇
14.A Density Functional Study of A_nC_2 (A=Fe, Co, Ni, Cu) Clusters;A_nC_2（A＝Fe，Co，Ni，Cu）团簇的密度泛函研究
15.Self-interaction Correction to Density-functional Approximations;密度泛函中的自相互作用修正(SIC)
16.Density functional theory study on the reactionmechanism of C_2 with C_2H_2;C_2+C_2H_2→C_4H_2反应机理的密度泛函研究
17.A Theoretical Study of Tautomeric Reaction of (CN)_2 with Density Functional Theory;(CN)_2异构化反应的密度泛函理论研究
18.Density Functional Study on the Electronic Structure of the Os_3(CO)_(12);密度泛函方法研究Os_3(CO)_(12)的电子结构
相关短句/例句
TD-DFT含时密度泛函
1.TD-DFT Study on the Properties of Absorption and Emission Spectra of the Amino Derivatives of 2-(2'-Hydroxyphenyl) Benzothiazole2-(2-羟苯基)苯并噻唑氨基衍生物吸收与发射光谱的含时密度泛函研究
2.At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground- and excited-state geometries,respectively.在含时密度泛函方法水平上,我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。
3)time dependent density functional theory含时密度泛函
1.The high order harmonic generation(HHG) of helium atom radiated by ultra-strong femto-second pulsed laser(2×10~(14) W·cm~(-2),616 nm) are simulated by the time dependent density functional theory(TDDFT) method with the general gradient approximation(GGA) of the exchange-correlation energy.采用含时密度泛函(TDDFT)方法,结合赝势模型和电子交换相关作用的广义梯度近似,模拟了氦原子在超强飞秒激光脉冲(2×1014W。
4)TDDFT含时密度泛函理论
1.TDDFT STUDY ON CLOSED-RING ISOMERS OF DIARYLPERFLUOROCYCLOPENTENES;二芳基全氟环戊烯化合物闭环体的含时密度泛函理论研究
2.Effect of different laser polarization direction on high order harmonic generation of nitrogen molecule——A simulation via TDDFT;脉冲激光偏振方向对氮分子高次谐波的影响——基于含时密度泛函理论的模拟
3.The high order harmonic generation(HHG) of hydrogen atom radiated by ultra-strong femto-second laser pulse was simulated by the TDDFT method with the classical and quantum combination technique.在含时密度泛函理论框架下,采用经典和量子相结合的模型,模拟了氢原子在超强飞秒激光脉冲作用下的高次谐波产生现象,并研究了激光脉冲形状对氢原子高次谐波的影响。
5)Time-dependent density functional theory含时密度泛函理论
1.Time-dependent density functional theory is used in the calculation of the low-ly.用含时密度泛函理论计算团簇LaO的低能激发态,从理论上归属LaO-的光电子能谱的谱峰和LaO的吸收光谱的谱峰。
2.Inthis thesis, a relatively high level theoretical investigation has been performed using thedensity functional theory (DFT) and time-dependent density functional theory (DFT)methods to calculate the bond length、bond angle、charge distribution and .本文应用量子化学中的密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)对一系列香豆素的键长、键角、电荷分布和前线分子轨道(HOMO和LUMO)能量进行了计算，分析了在分子的3，4，7-位有不同取代基时，这些参数变化对分子吸收波长的影响。
6)TD-DFT calculation含时密度泛函理论
延伸阅读
密度泛函理论分子式：CAS号：性质： 主要是确定体系的泛函F（ρ）与电子密度函数ρ（r）之间的明显而简单的关系的理论。适合于任何电子数和外场V（r）的普适泛函F（ρ）=ψ|T+U|ψ，其中T为电子动能，U为静电相互作用能。原则上给定满足N表示和V表示条件的密度ρ之后可以找到它所对应的V=V（ρ），而得到哈密顿量H，再解薛定谔方程确定基态ψ，最后求平均值而到泛函F（ρ）的值。一旦建立了F（ρ）和ρ的明显关系，确定体系基态能量和密度的工作就变得非常简单。
