查询词典 orbitals

The orbital interaction was investigated by the examination of the coefficients of group orbitals and the energy correlation diagram.

从群轨道系数和能量相关关系，考察了轨道相互作用。

For larger systems such as the hydrogen bonded complex between water and hydrogen fluoride, the additional question arises as to where to position the ghost orbitals.

对于较大体系如水和氟化氢形成的氢键络合物，会产生其他问题，如ghost轨道的位置在何处。

The most preferable substituents are methyl groups for positions R1 and/or R2, due to the existence of a hyperconjugation effect between the p z orbital of the central carbon atom and one of the C—H bond orbitals in methyl group.

当R1， R2位置是甲基时，由于碳原子的p z 轨道与甲基的一个C—H键轨道间存在强的超共轭效应，从而可以较大程度地降低α-氢转移反应的势垒。

Nlm is called atomic orbitals.

所以， Ψnlm也就是常说的原子轨道。

Because of the nondirectional property of ionic bond and the fully delocalized property of pi electrons on carbon layers, translation will not change the electronic structure of carbon layers, resulting in that A-GIC and AE-GIC hare quite good lubrication as well. The electrons come from metals mainly transfer to the delocalized pi orbitals of carbon layers, and the increase of delocalized electrons will make metal graphite intercalation compound more electro-conductive than graphite itself. Because ionic bond between metals and carbon layers is weaker and its lattice energy is much less than that of typical NaCl crystal, so metals could be left from interlayers. The Mulliken populations of C-C in intercalation compounds are smaller than that of graphite, and the HOMO energy level of GIC is higher than that of graphite too. These Lead to that GIC will easier be oxidized.

由于离子键没有方向性，又由于碳层中的π电子是充分离域的，所以碳层不会由于平移而改变其电子结构，金属石墨层间化合物仍具有很好的润滑性；金属失去的电子主要转移到碳层的离域π轨道中，碳层离域电子增多使金属石墨层间化合物的导电性比石墨增强；金属与碳层间的离子键强度比较弱，其晶格能远小于典型的离子晶体，因而金属易从石墨层中脱出；金属石墨层间化合物中的C-C间Mulliken布居值小于石墨中C-C间的值，且金属石墨层间化合物的HOMO能级也高于石墨的HOMO能级，所以石墨层间化合物中的碳原子较石墨更易被氧化。

This makes the system of orbitals unstable and an electron from an orbital further out rapidly fills the hole.

这使得电子轨道系统变得不稳定，外层轨道的电子会迅速填补这个空缺。

This indicates that for the calculations of outer valance orbitals of F22, the 6-311++G〓 basis set is near saturated and employing larger basis set will not improve the calculation much.

在基组方面，使用AUG-cc-PVQZ基组的计算比使用6-311++G〓基组的提高不了多少，这表明6-311++G〓基组对于F22外价壳层轨道的计算来说已经接近饱和，使用更大的基组对于理论计算意义不大。

So up to now,it is much significant to study two-center overlap integrals over Slater type atomic orbitals.

因此，发展基于Slater原子轨道上的双中心重叠积分，迄今仍是一个有意义的课题。

The perturbation formulas of the electron paramagnetic resonance parameters g factors g(subscript //), g(subscript ⊥) and the hyperfine structure constants A(subscript //), A(subscript ⊥) are established for a 3d(superscript 1) ion in tetragonally distorted octahedra, by including the contributions from the p-and s-orbitals as well as the spin-orbit coupling of the ligands based on the cluster approach.

采用离子簇模型，通过分析配体轨道和旋轨耦合作用的贡献，建立了改进的3d1离子在四角畸变八面体中电子顺磁共振参量的微扰公式，能级间距可由重叠模型和局部结构数据给出。

Unlike the LSD,the SIC-LSD Hamiltonian is not invariant undera unitary transformation among the occupied orbitals,which must be determined self-consistentlyfrom minimizing the SIC-LSD total energy.

与LSD近似不同，SIC-LSD近似的哈密顿量没有占据态的幺正变换不变性，单粒子态由SIC-LSD近似下的总能量极小决定。

And Pharaoh spoke to Joseph, saying, Your father and your brothers have come to you.

47：5 法老对约瑟说，你父亲和你弟兄们到你这里来了。

Additionally, the approximate flattening of surface strip using lines linking midpoints on perpendicular lines between geodesic curves and the unconditional extreme value method are discussed.

提出了用测地线方程、曲面上两点间短程线来计算膜结构曲面测地线的方法，同时，采用测地线间垂线的中点连线和用无约束极值法进行空间条状曲面近似展开的分析。