查询词典 orbitals

The paper interprets alternant polarization phenomen on of even alternant hydrocarbons by discussing charge density on every position of even alternate when it is polarized using perturbational molecular orbitals.

文摘：本文用微扰分子轨道法讨论了偶交替烃被极化时各位置上的π电荷密度，解释了偶交替烃π电荷的交替极化现象。

The spatial distributions of frontier molecular orbitals vary from the fully delocalized form to the partly localized form with the increase of the external EF.

外电场作用下，分子的HOMO空间分布移向分子的低电势端，LUMO空间分布移向分子的高电势端。

The results show that the HOMOs were mainly localized on C60, while the LUMOs were mainly localized on the substituents. This indicated that the electrons were easy to transfer from the occupied orbitals of donors to the virtual orbital of the acceptors, i.e.

最后，我们分别运用量子化学半经验AM1和密度泛函B3LYP/6-31G计算方法对目标化合物进行了结构优化，得到了这些分子的稳定几何构型。

The calculated results of present work show better agreement than those of the previous studies with the observed values. It can be found that the contributions to the EPR parameters from the ligand orbitals and spin-orbit coupling interactions cannot be neglected for the systems with significant covalency.

理论结果与实验符合得很好，且比前人的计算，尤其是g和A有明显的改进，说明对这类共价性较强的体系，配体轨道和旋轨耦合作用的贡献不能忽略。

The matter waves for the allowed energy states are also called orbitals.

限定于特定能量的电子波，也称轨道。

A judging method on matching of orbitals symmetry is put forward in this paper.

提出了一种轨道对称性匹配的判断方法。

In this situation there is no uniqueway of placing the ghost orbitals.

在这种情况下没有排布ghost轨道的独特方式。

The results indicated that the activation extent of nitrogen depends on the number of feedback orbitals.

计算结果表明，氮氮键的活化程度由Ru2对氮起反馈作用的轨道数目决定。

The shapes of the other orbitals are more complicated.

其余轨道的轨域形状更加复杂。

Sufficient basis functions are used to describe the core and valence orbitals of the system.

足够的基函数用来描述体系的内层和价轨道。

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。