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

1、

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

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2、

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。

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3、

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

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

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4、

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

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5、

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。

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6、

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

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7、

Molecular Orbital Theory of Bond Order and Valency

键级和化合价的分子轨道理论

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8、

Today we're talking about molecular orbital theory.

今天我们要讲的是分子轨道理论。

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9、

The description of the bonding situation in Mo theory

分子轨道理论中成键情况的描写

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10、

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

根据前线分子轨道理论，对实验结果提出了定性的解释。

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11、

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

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12、

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

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13、

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

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14、

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

双核钼和双核铬的氯簇合物定域分子轨道理论的研究

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15、

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

用分子轨道理论计算离子性分子键能的尝试

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16、

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.

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。

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17、

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.

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。

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18、

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。

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19、

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。

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20、

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。

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