Natural bond orbital analysis was performed to reveal the origin of the interaction.
由自然键轨道分析揭示了相互作用的本质。
Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction.
由自然键轨道(NBO)分析揭示了相互作用的本质。
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。
In addition, we introduced the natural bond orbital (NBO) methods, which is increasingly important in bonding analysis and can be used for DFT methods.
另外，我们介绍了自然键轨道(NBO)方法，这种方法在成键分析中显示越来越重要的作用，并能够结合用于DFT方法中。
Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter-and intra-molecular hyperconjugation and rehybridization.
自然键轨道分析表明分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制。
Pi orbitals are a molecular orbital that have a nodal plane through the bond axis.
轨道是沿着键轴,有节面的分子轨道。
So it's along the bond axis and it's between a carbon s p 2 hybrid, and then the hydrogen is just a 1 s orbital that we're combining here.
所以它是沿着键轴方向的,而且这里是一个碳sp2杂化轨道，和一个氢的1s轨道的结合,在这里我们可以合并他们。
So it already should make sense why we have that p orbital there, in order to form a pi bond, we're going to need a p orbital.
这里有p轨道是很合理的,为什么我们在这里有P轨道，为了形成一个π键，我们需要一个p轨道。
Sigma symmetry of this molecular orbital, specifically that it's cylindrically symmetric about the bond axis.
告诉我们关于，And，the，sigma，tells，us，something，about，the,分子轨道对称性的信息，特别是它关于键轴是圆柱对称的。
Sigma that is one PI orbital. There is one sigma, one PI and there is a second PI, and that is how we are getting the triple bond.
那是一个pi轨道，有一个，一个pi，还有第二个pi轨道，这就是我们如何得到三线态的。
The conservation principle of orbital symmetry may be represented as conservation law of bond symmetry, by means of group theory and the point of view of the localized bonds.
利用群论的方法及定域键的观点可以把轨道对称守恒原理表述为键对称守恒规律。
Whereas in molecular orbital theory, what I'm telling you is instead we understand that the electrons are spread all over the molecule, they're not just associated with a single atom or a single bond.
而在分子轨道理论里，我要告诉你们的时，我们任为电子分布在整个分子中，它们不仅仅是和，一个原子或者一个键有关。
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
The total energies, spin multiplicities, charge distribution, bond orders, the front molecular orbital compositions and orbital energies have been obtained.
得到了它们的基态能量，基态自旋多重度，分子轨道组成与能级，电荷分布与键序。
This paper analyzes shell electron pair repulsion theory , valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds.
对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、“价键理论”和“分子轨道理论”进行了分析处理。
The present author discusses the symmetricalmatching principle, the maximum overlapping principle, the molecule orbitalsymbols and the anti-bond effect in the teaching of the molecule orbital theory.
本文对分子轨道理论教学中关于对称性匹配原则，最大重叠原则， 分子轨道符号及反键效应等几个问题进行了讨论。
VB theory and molecular orbital (mo) theory are the two most influential quantum-mechanical theories of chemical structure and nature of the chemical bond nowadays.
VB理论和分子轨道(MO)理论是当今说明化学结构和化学键本质的最有影响的量子力学理论。
The chemisorption properties, including the length of CO bond, orbital population and density of states, are computed and analyzed respectively.
从结合能、C O键长、轨道布居、态密度等方面比较了C与金属成键强度及CO分子被活化程度。
The chemisorption properties, including the length of CO bond, orbital population and density of states, are computed and analyzed respectively.
从结合能、C O键长、轨道布居、态密度等方面比较了C与金属成键强度及CO分子被活化程度。
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