网络释义英英释义
...文第一部分用B3LYP方法在aug-cc-pvDZ水平上,利用自然键轨道(Natural Bond Orbital, NBO)和分子中的原子理论(Atoms in Molecules),研究了用氮原子逐个取代环丁二烯、环戊二烯和苯分子中的CH基团后所得到的二十七种含氮等电子体化合物的分子构型、电子结构、能量...
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...飘_新浪博客 cule - Σρfree atom (9) 电子密度的拓朴学分析，主要是采用 Bader 所提出的分子内原子（Atoms In Molecules，AIM）的理论。
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...论研究 理论方法 2.4基函数的选择 2.5振动频率的计算 2.6计算化学热力学理论 2.7溶剂效应 2.8分子中的原子(Atoms In Molecules，AIM)分析 2.8.1电子密度分布临界点的分类 2.8.2电子密度分布的拉普拉斯量(Laplacian) ...
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atoms in molecules topological analysis 原子在分子中拓扑学分析
Atoms in molecules
- abstract: The Quantum Theory of Atoms in Molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function. An electron density distribution of a molecule is a probability distribution that describes the average manner in which the electronic charge is distributed throughout real space in the attractive field exerted by the nuclei.
以上来源于: WordNet
双语例句原声例句权威例句
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Theories of nature bond orbital(NBO)and atoms in molecules (AIM) were used to discuss bond nature and relative stabilities of such conformers.
利用自然键轨道理论（NBO）和分子中的原子理论（AIM）分析了这些异构体的成键特征、相对稳定性。
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Because you know there really is a simply astronomical number of states accessible to the whole bunch of atoms or molecules in this room.
因为你知道是个天文数字，他们可以处在的状态的数目，对于这个屋子里面的或者原子，大量的分子。
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Butanol, however, has four carbon atoms in its molecules, whereas ethanol has two.
但是每个丁醇分子有四个碳原子，而乙醇是两个。
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So, let's go ahead and do this and take a look at some of the actual atoms that we can think about and think about them in molecules.
让我们继续来看一看一些我们,能考虑的真实原子,并且考虑它们在分子里面。
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All right. So, so far we've looked only at molecules that involve atoms that have only s orbitals in them.
好，目前为止我们看的,分子都仅仅包含了s轨道。
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The atoms or molecules in the gas don't know that there are other atoms and molecules in the gas, and then you end up with this universal property. All right, so gases that have this universal property, even when the pressure is not zero, those are the ideal gases.
可以忽略,这样就得到了理想气体的性质,在有限压强下,依然能保持这些性质的气体，被称为理想气体，本课中我们把大部分气体，都作为理想气体来处理。
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