orbital theory

The relation between resonance theory and molecular orbital theory was illustrated by concrete examples.

通过实例说明了共振论与分子轨道理论的关系.

Polypyrrole was studied by quantum chemistry method of simple molecular orbital theory. The result was quite coincident with the conjecture.

采用简单分子轨道理论的量子化学方法对聚吡咯进行了研究.计算结果表明，聚吡咯膜电极的氢离子响应机理与推测的结论相吻合。

The active atoms and bonds of reaction were provided by frontier molecular orbital theory.

用前线分子轨道理论分析了反应的活性原子和活性键。

This paper presented the point of theory of energy band which based on molecular orbital theory.

本文介绍了建立在分子轨道理论基础上的能带理论的要点.

Resonant structures appeared in the excitation functions for the~ ( 16) O+~ ( 20) Ne elastic scattering have been studied by using the nuclear molecular orbital theory. The theoretical results agree well with the experimental data.

~（16）O+~（20）Ne弹性碰撞的激发函数呈现出共振结构，基于核分子轨道理论对共振结构进行了研究，理论结果与实验数据很好的一致。

This qualitative approach to molecular orbital theory represents the dawn of modern quantum chemistry.

这种分子轨道定性的方法可谓是量子化学的曙光.

A physical model for calculating cation stabilization energies in chrome spinels has been proposed. Based on classical and quantum mechanics, this model embodies the crystal field theory and the molecular orbital theory.

本文提出了一种计算铬尖晶石阳离子占位稳定能的物理模型，它的理论基础是经典力学和量子力学，这种模式包括了晶体场理论和分子轨道理论。

Today we're talking about molecular orbital theory.

今天我们要讲的是分子轨道理论。

Frontier molecular orbital theory is a molecular orbital theory, simple and effective, which has been developed in the recent years.

前线轨道理论是近年发展起来的一种简化且有效的分子轨道理论。

Molecular Orbital Theory on Chain Conjugate Polymers(ⅱ)& Linearity Rule for Homologous Series in Conjugate Systems

直链共轭高分子的分子轨道理论（Ⅱ）&共轭体系的同系线性规律

Molecular Orbital Theory Studies on Bond Energy I. Theoretic Equation

键能的分子轨道理论研究Ⅰ.理论公式

So we're going to limit in our discussion in511-1 for molecular orbital theory to diatomic molecules.

我们在这个课堂上对分子轨道1，理论的讨论仅限于双原子分子。

The study of the fluorescent whitening agents of the derivatives of the stilbene type using molecular orbital theory

二苯乙烯衍生物型荧光增白剂的MO理论研究

A Molecular Orbital Theory Study on the Variation of the Core Symmetry of the Tetranuclear Early Transition-Metal Clusters

前过渡金属四核原子簇簇骼对称性变化的分子轨道理论研究

In the molecular orbital theory, the molecule of the conjugated hydrocarbons considered generally can be represented in carbon-atom skeleton graph, the character of this kind of graphs is that all vertices have degree no greater than three and have a perfect matching.

在分子轨道理论中，所考虑的共轭碳氢化合物的分子常用碳原子骨架图来表示，此类图的特征是所有顶点的度不超过3，并且具有完美匹配。

So, molecular orbital theory, on the other hand, is based on quantum mechanics.

另一方面分子轨道理论，是基于量子力学的。

Molecular Orbital Theory of Bond Order and Valency

键级和化合价的分子轨道理论

Based on the hybridized orbital theory and electron partnership theory, a method for predicting molecular geometries is proposed Using it, the geometries of molecules with AB_n can be predicted simply and correctly.

本文研究的预测分子空间构型的方法是以杂化轨道理论为基础，根据电子配对原理，简明、准确地预测ABn型分子的空间构型。

So in molecular orbital theory, what we did was we named orbitals based on their symmetry.

在分子轨道理论中，我们基于轨道的对称性给它们命名。

Determination of the Choice of Slip Systems for bcc Metals by Molecular Orbital Theory

体心立方金属滑移系选择的分子轨道理论判别

And what I want to point out that we just figured out for molecular orbital theory, is that o2 is a biradical, because remember, the definition of a radical is when we have an unpaired electron.

我要指出的是，我们刚利用分子轨道理论，指导了O2是二价自由基，因为记住，自由基的定义是，有个未配对的电子。

In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism, rules for intersystem crossing and natural bond orbital theory.

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

Application of molecular orbital theory to analysis of phase stability for alloys

分子轨道理论在分析合金相稳定性方面的应用

An equation correlating the electronic transition energy with substituent and solvent effect in aromatic conjugated systems was derived on the basis of perturbation molecular orbital theory.

推导出芳香共轭体系的电子跃迁能与取代基效应以及溶剂效应之间的关系方程式。

Frontier molecular orbital theory consideration for electron transfer process across sulfide mineral-solution interface

硫化矿－溶液界面电子转移的前线分子轨道理论讨论

This paper deals with the nucleophilic reactivity of penicillins and structural activity relationship by using molecular orbital theory.

本文用分子轨道理论研究了某些青霉素类抗生素的亲核活性。

But let's go ahead and start our discussion in terms of molecular orbital theory.

让我们从，分子轨道理论开始讲起。

The perturbation molecular orbital theory and the reactivity and regioselectivity of 1, 3-dipolar cycloaddition

微扰分子轨道理论与1,3-偶极环加成反应的反应性和区域选择性

We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method.

利用分子前线轨道理论和微扰方法定量地确定了分子与金属的相互作用能参数。

This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds.

对稀有气体化合物的分子结构分别用价层电子对互斥理论、价键理论和分子轨道理论进行了分析处理。