1)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。
英文短句/例句
1.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
2.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
3.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
4.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
5.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
6.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
7.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
8.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
9.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
10.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
11.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
12.Density Functional Theory Study on TiO_2(110) Surface RelaxationTiO_2(110)表面弛豫的密度泛函理论研究
13.The heat capacity of new refrigerant by the Density Functional Theory新型制冷剂热容的密度泛函理论研究
14.A study on La(Ⅲ) doped anatase titanium dioxide by density function theoryLa(Ⅲ)掺杂TiO_2密度泛函理论的研究
15.Density Functional Theory of Tier-Like Structure of Mg_mB_n ClustersMg_mB_n团簇层状结构的密度泛函理论研究
16.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
17.Study on the Isomerization Mechanism of ONOOH by DFT过亚硝酸异构化反应机理的密度泛函理论研究
18.The Priority of Solving Multi-atom Molecule with Density Function Theory;利用密度泛函理论处理多原子分子问题的优势
相关短句/例句
TD-DFT含时密度泛函理论
1.TD-DFT Study on Electronic Spectrum Properties of ZnqCl_2 and Its Derivatives;ZnqCl_2及其衍生物的电子光谱性质的含时密度泛函理论研究
2.The nonlinear third-order polarizabilities(γ)were calculated for the four di-metallocene complexes by time-dependent density functional theory(TD-DFT)combined with sum-over-states(SOS)method.用含时密度泛函理论(TDDFT)完全态求和(SOS)方法计算了该体系的三阶非线性光学系数,结果表明,γ值与最大吸收波长λmax成正比,在各个分量中,对〈γ〉起主要贡献的是γzzzz,最大吸收波长对应的电子跃迁是从Zn—Zn的σ成键轨道到Zn—Zn的σ*反键轨道。
3.Subsequently,the electronic absorption spectrum has been calculated by using the time-dependent density functional theory (TD-DFT) approach at the same level. 采用密度泛函方法(DFT)在B3LYP/631+G 水平上对一系列靛族染料发色体的几何构型进行优化计算;在获得基态稳定结构的基础上,应用含时密度泛函理论(TDDFT)在相同水平下计算其电子吸收光谱。
3)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。
4)time-dependent density functional theory(TD-DFT)含时密度泛函理论
1.Subsequently,the electronic absorption spectrum has been calculated using the time-dependent density functional theory(TD-DFT)and semi-empirical ZIHDO approach.分子轨道理论方法特别是含时密度泛函理论方法(TD-DFT)已被成功应用于染料的光谱研究,对进一步认识分子结构与光谱性质之间的关系,以及对新型染料发色体的设计、开发均具有重要意义。
5)TD-DFT calculation含时密度泛函理论
6)TD-DFT含时密度泛函理论(TD-DFT)
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。
