分子轨道理论

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

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

关于Hückel分子轨道理论教学中的几个问题的探讨

Discuss on Several Problemes in Teaching of Huckel Molecular Orbital Theory

用分子轨道理论研究NO气体在TiO2表面吸附

Study of NO Adsorption on TiO_2 ( 110 ) Surface by 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

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

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

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

微扰分子轨道理论与Diels-Alder反应

The Perturbation Molecular Orbital Theory and Diels-Alder Reaction

这是我们从Lewis结构里不能预测的，但我们可以用分子轨道理论，预测自由基。

This was something we could not predict using Lewis structures , but we can predict using MO theory that we have a radical species here .

半经验分子轨道理论中Slater轨道指数对分子性质的一些影响

Some effects on molecular natures caused by Slater exponent in semi empirical molecular orbital theory

用分子轨道理论解释了Cr（CO）6的成键情况，揭示了金属羰基配合物的键合特点及其稳定性的内在原因。

On the basis of molecular orbit MO theory , the bonding conditions of Cr ( CO ) 6was explained . The bonding features of metallic coordinate carbonyl complex and the intrinsic factors of their stability were also explored .

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。

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 .

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。

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 .

~（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。

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 .

分别应用半经验分子轨道理论的AM1方法和在HF/3-21G水平上的从头算分子轨道法，对四苯硼阴离子的电子结构进行了研究。

The electronic structures of tetraphenylborate anion have been studied by semiemprical ( AM1 ) and ab initio SCF MO method at the level of HF / 3-21G .

在分子轨道理论的基础上，提出一种应用VSEPR理论判断过渡元素配合物分子构型的方法，并对其在八面体场、四面体场中的应用进行了详细的探讨。

In this paper , a new approach to judge molecular configuration of complex for transition elements by VSEPR theory is put forward on the basis of molecular orbit theory . Its application to octahedral field and tetrahedral field are introduced in detail .

用分子轨道理论计算离子性分子键能的尝试

An attempt to calculate ionic molecular bond energy by m.0.theory

双核钼和双核铬的氯簇合物定域分子轨道理论的研究

Fixed-region Molecule Orbit Theory on Binuclear Molybdenum and Chromic Chlorine Cluster Complexes

键能的分子轨道理论研究Ⅰ.理论公式

Molecular Orbital Theory Studies on Bond Energy I. Theoretic Equation

分子轨道理论在分析合金相稳定性方面的应用

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

硫化矿－溶液界面电子转移的前线分子轨道理论讨论

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

根据前线分子轨道理论，对实验结果提出了定性的解释。

The result is explained qualitatively with the theory of frontier molecular orbital .

分子轨道理论中成键情况的描写

The description of the bonding situation in Mo theory

今天我们要讲的是分子轨道理论。

Today we 're talking about molecular orbital theory .

键级和化合价的分子轨道理论

Molecular Orbital Theory of Bond Order and Valency

体心立方金属滑移系选择的分子轨道理论判别

Determination of the Choice of Slip Systems for bcc Metals by 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。

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

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

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

用分子轨道理论计算方法对苯酚和苯甲醚分子离子分解反应的研究

Study of Decomposition Reaction of Phenol and Phenylmethylether Molecular Ion by Molecular Orbitals Theoretical Calculation

让我们从，分子轨道理论开始讲起。

But let 's go ahead and start our discussion in terms of 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。

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

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