分子轨道理论
- 名molecular orbital theory
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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 .
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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
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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
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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
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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
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微扰分子轨道理论与Diels-Alder反应
The Perturbation Molecular Orbital Theory and Diels-Alder Reaction
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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 .
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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
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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 .
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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 .
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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 .
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~(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 .
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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 .
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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 .
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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
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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
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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
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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
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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
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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 .
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分子轨道理论中成键情况的描写
The description of the bonding situation in Mo theory
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今天我们要讲的是分子轨道理论。
Today we 're talking about molecular orbital theory .
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键级和化合价的分子轨道理论
Molecular Orbital Theory of Bond Order and Valency
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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
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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 .
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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
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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
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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 .
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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 .
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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