共轭分子

共轭分子非简并轨道电荷密度分布与导图分子片的拓扑关系

On topologic relations between the charge density distribution of nondegenerate orbits and molecular fragments of the induced subgraph in a conjugate molecule

利用计算结果分析了非环共轭分子中，支链的数量、位置、长短对∈HOMO的影响，总结成四条规则，并用例子加以说明。

Effect of the number , the position and the size of the side chains in the noncyclic conjugated molecule on the ∈ HOMO is analysed by using the computed results and the four related rules are given .

找到了应用分子图导图求共轭分子ak一般表示式的实用方法。

The practical method is developed for evaluating aK general formula of the conjugated molecules through deriving the graph of molecular graph .

AB2型AB3型无机共轭分子的HMO处理方法

The HMO Methods of Dealing with AB_2 and AB_3 Type Inorganic Conjugated Molecules

本论文工作主要通过光谱的方法，对高分子分散系中的有机共轭分子的发光特性进行研究，以获得可用于白光LED的光转换材料。

The work present in this thesis focuses on the investigation luminescence of organic conjugated molecules in disperser systems using spectroscopic method , to find the suitable converter for white light LED .

PMO法对有机共轭分子的应用

Application of Perturbational Molecular Orbital Method ( PMO ) to Organic Conjugate Molecular

论文通过对高分子分散系中不同有机共轭分子的光转换性能比较，成功地获得了能与单色LED组合生成白光的光转换材料。

It is found that , compared with the rest of organic conjugated molecules in various high polymer disperser systems investigated in this thesis , anthrone derivative-LLDPE film is the best converter to produce white light LED via light conversion .

近年来，含噻唑基有机共轭分子作为非线性光学（NLO）材料愈来愈引起人们的关注。

In recent years , organic conjugated molecules with thiazole group as nonlinear optical ( NLO ) materials have been paid more and more attention .

采用DFT的方法分别对一系列有望成为分子整流器的共轭分子的几何及电子结构进行了理论计算。

Density functional theory ( DFT ) was adopted to calculate the geometric and electronic structures of a series of conjugated molecules , candidates for molecular rectifiers , aiming at the acquirement of potential molecular rectifiers .

通过实例介绍了运用HMO理论根据分子对称性获得共轭分子简并能级波函数的一种方法。

This paper introduces a new method to calculate wave function of degenerate energy lev-el for conjugated molecules by HMO theory in the light of molecular symmetry .

应用CNDO/2方法和PPP方法计算了有机共轭分子的电子能级、最低三重态激发能及增感染料分子的半波电位。

The electronic levels and the lowest excitation energy of triplet state of the organic conjugated molecules , as well as the half-wave potential of some sensitizing dye molecules were evaluated using PPP and CNDO / 2 methods .

有机共轭分子的结构和二阶非线性光学活性

Structure Relationship of Conjugated Organic Molecules with Second-Order Nonlinear Optical Property

共轭分子周期场的自由电子理论

The Free Electron Theory of Conjugated Molecules in the Periodic Field

共轭分子总能量的计算

Calculation of Total π - Electronic Energy of Conjugated Molecules

具有周期性结构共轭分子轨道的差分方程法

Determination of Conjugated Molecular Orbit with Periodical Structures by Solving Difference Equation

氮桥双共轭分子的构象和分子的内力

The Conformation and the Intramolecular Forces of Nitrogen-bridged Cross-Conjugated Molecules

拓扑电荷稳定规则和无机共轭分子的稳定性

The Topological Charge Stabilization Rule and The Stability of Inorganic Conjugate Molecules

有机共轭分子溶液的发光特性

The luminescence characteristic of organic conjugated molecules in different solvents

具有周期性结构的共轭分子的能级与分子轨道

The energy levels and molecular orbitals of conjugated molecules with periodical structures

无机共轭分子的结构Ⅰ.AB2型分子

Structure of inorganic conjugate molecules part I. ab_2 molecules

含杂共轭分子的轨道与能级

Molecular Orbitals and Energy Levels of Heteronuclear Conjugated Molecules

共轭分子本征多项式的一般表达式（I）链状同系物

Some Observations on the Eigenpolynomials of Conjugated Molecules ( 1 ) Chain Series

若干有机共轭分子二阶非线性光学系数和结构的关系

The Structure Dependence of the Second-order Nonlinear Optical Polarizabilities of Some Conjugated Organic Molecules

共轭分子π电子总能量公式的理论诠释的修正

Amendment of the Theoretical Explanation of the Total Energy Expression for π Electron in

共轭分子结构与性质关系Ⅲ共轭分子的总能量

Relation between conjugated molecular structures and their properties (ⅲ) total ji & eleetronic energy

部分同谱共轭分子

On conjugated molecules with partially identical topological spectra

联苯类共轭分子构型与电子结构的理论研究

Theoretical Studies on the Configurations and Electronic Structures of the Biphenyl Derivative Conjugated Molecules

键轨道线性组合分子轨道法与有机共轭分子的结构

Linear combinations of bond orbitals Mo method and the electronic structure of conjugated molecules

稠环共轭分子的能级

The Energy Level of Condensed Aromatic Molecule

共轭分子简并能级波函数的基础解系求算法

A Basic Solutions Method of Calculating Wave Function of Degenerate Energy Level for Conjugated Molecule