molecular orbital theory

The calculation analysis from the molecular orbital theory supports the deduction that the existence of oxygen vacancy on TiO 2 ( 110) surface offers a suitable condition of crystal surface for NO adsorption.

分子轨道理论计算证明在TiO2（110）表面能够存在氧空位并具备吸附NO的结构条件。

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

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

The derivation of the odd-even rule for excited state pericyclic reactions from h ü uckel molecular orbital theory

从Hückel分子轨道理论导出激发态周环反应的奇偶定则

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

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。

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

Molecular Orbital Theory of Bond Order and Valency

键级和化合价的分子轨道理论

Today we're talking about molecular orbital theory.

今天我们要讲的是分子轨道理论。

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。

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。

Perturbational molecular orbital theory and program using TRS-80 micro-computer system

微扰分子轨道理论和应用于TRS&80微型计算机系统的PMO程序

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。

The Perturbation Molecular Orbital Theory and Diels-Alder Reaction

微扰分子轨道理论与Diels-Alder反应

Discuss on Several Problemes in Teaching of Huckel Molecular Orbital Theory

关于Hückel分子轨道理论教学中的几个问题的探讨

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。

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。

Study of NO Adsorption on TiO_2 ( 110) Surface by Molecular Orbital Theory

用分子轨道理论研究NO气体在TiO2表面吸附

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。

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

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 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

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 spatial configurations and bonding effects of Oxides of Nitrogen were explained by using the Valence-shell Electron Repulsion Theory, Hybrid-orbital Theory and Molecular orbital Theory.

用杂化轨道理论和分子轨道理论阐明了氮的氧化物成键类型，给出了分子空间构型及结构数据的解释。

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。

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。

Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity.

分子轨道理论和周环反应: 关于化学键和芳香性的现代概念.

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

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 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