成键轨道

固氮酶Fe-Mo辅基模拟物Fe-Mo-S原子簇成键轨道的波函数图形分析

The Map Analysis of Bonding orbital Wave Function of Fe-Mo-S Cluster the Analogue of the Nitrogenase Fe-Mo-Cofactor

让我们开始来讨论成键轨道。

So , let 's start our discussion of a bonding orbital .

本文利用自编的成键轨道线性组合分子轨道法计算程序对四个C6脂肪酮的C&C骨架键断裂几率进行理论计算。

A self-edited LCBO-MO calculated program has been used for the calculation of cleavage probabilities of skeleton C-C bonds in four C6 aliphatic ketones . The probable fragments of the ketones are predicted .

当H原子和形成π键的原子相连时，π成键轨道和π反键轨道与H原子的2p空轨道相互作用，组成新的分子轨道，这样的结构称为π→p共轭体系。

The reciprocity between the orbits of π bond and π anti bond and the empty 2p orbit of the atom H build new molecular orbits when atom H connects the π bond atom . Such as structure called π→ p conjugate system .

阳离子影响络合吸附强弱的顺序是：Cu+Ag+.自然成键轨道（NBO）理论方法对原子电荷、轨道电子分布和轨道能量的分析结果很好地解释了阴离子和阳离子影响乙烯-金属盐络合性能的原因。

The detailed analytical results of atomic charge , electronic distribution and orbital energy using natural bond orbital ( NBO ) theory can explain the reason that ations and cations have significant effects on the adsorption of C_2H_4 with metal halides .

当你完成的时候，成键轨道上共有三对电子。

When you are done you have three electron pairs in bonding orbitals .

所以成键轨道在下面。

So , bonding orbitals are down here .

同样，我们叫它成键轨道。

And this again is what we 're going to call a bonding orbital .

多酸的价成键轨道规则

The valence bonding orbital rules in polyacids

所以能级较低的轨道叫做成键轨道，这就是成键分子轨道。

And so this lower level is called a bonding orbital , and it is a bonding molecular orbital .

在对计算结果讨论的基础上，进一步探讨了骨架几何结构与成键轨道数之间的关系。

Then we have discussed the relationship between the geometry and the number of valence bonding orbitals of a skeleton Bn .

你们发现当你有个成键轨道的时候，相比原子轨道能量要降低。

And what you find is when you have a bonding orbital , the energy decreases compared to the atomic orbitals .

这证明了，反键轨道，比原子轨道高，成键轨道比原子轨道第。

It turns out that the antibonding orbital is a little bit higher from the atomic orbital level than the bonding orbital is lower .

特别的，我们把它们和，分子轨道相联系起来，我们说它们可以成为，成键轨道或者反键轨道。

So specifically , what we do associate them instead is within molecular orbitals , and what we say is that they can be either in bonding or anti-bonding orbitals .

另外一个要指出的事情是，反键轨道引起的能量升高，和成键轨道引起的能量降低是相同的。

And the other thing to point out is that the energy that an anti-bonding orbital is raised by , is the same amount as a bonding orbital is lowered by .

本文利用成键轨道近似简化电子能带结构能量的计算，导出了任意杂化下半导体力常数的解析表达式。

An analytical expression for the force constants of semiconductors with arbitrary hybridization is derived by using the bond orbital approximation to simplify the calculation of electronic band structure energy of the system .

摘要本文通过对第二周期元素价电子层结构、原子半径、成键轨道及其重要参数的分析，讨论了第二周期非金属元素的不规则现象，并且分析了产生这些不规则性的原因。

Through analysis on the structure of valence electron shell , the atom radius , the bonding orbital and other important parameters , this paper discusses the irregularity in the second circle of nonmetal elements and the irregular courses .

HF分子的2σ轨道是强成键分子轨道，而不是非键轨道，且与HF的光电子能谱相一致。

The 2 σ orbital of HF molecule is a strong bonding orbital , not nonbonding orbital and the result is in agreement with UPS spectrum of HF molecule .

这就是成键分子轨道的概念。

So that 's the idea of a bonding molecular orbital .

对于p轨道，当我们讨论到成键时，轨道的相位就变得非常重要了，这个我们马上就要讲到了。

When we talk about p orbitals the phase of the orbital becomes important once we talk about bonding , which hopefully you were happy to hear at the beginning of class we will get to soon .

今天我们先来，讨论两种分子轨道，我们要讨论成键和反键轨道。

So , we 'll start today talking about the two kinds of molecular orbitals , we can talk about bonding or anti-bonding orbitals .

结果表明（n-1）f轨道参加成键使金属原子间π和δ电子的几率增加，并使总能量、π和δ成键轨道能量明显下降。

The results show that the participation of the f orbitals in the bond formation enhances the probability for finding π - and δ - electrons between the metal atoms and makes the total energies and the energy , levels of π - and δ - bonding orbitals decrease .