轨道重叠

态密度和晶体轨道重叠布居反映了晶体中电荷分布状况及化学成键特点，与晶体结构分析、NMR谱学表征结果相符合。

The calculated densities of states and crystal orbital overlap populations show the charge distributions and chemical bonding properties which coincide with the experimental results .

轨道重叠与催化作用

Orbital overlap and catalysis

这系列高聚物电荷载流子通路主要依赖于金属d轨道重叠。

And the paths of charge carriers are mainly depend on the overlaps of d orbitals between metal atoms .

化学中双轨道重叠对称性判据方法综述双孔预应力非对称无砟轨道板设计与分析

Critical methods of matching for orbital symmetry in chemistry ; Design and analysis of new double-hole asymmetric prestressed reinforcement slab

本文应用蒙特卡罗（MonteCarlo）方法计算了双中心Slater型原子轨道的重叠积分，其思想新颖，很容易在计算机上实现，并得到了与精确值非常接近的结果。

Using Monte Carlo method , this paper caculates the two-center overlap integrals over Slater type atomic orbital , which indicates a novel idea and can be realized easily in computer , and has obtained the results which are very close to the accurate evaluation .

与Mulliken重叠布居Pb不同，在成键能Eb中同时包含了原子轨道间的重叠因素和原子轨道的能量因素。

It 's different from Mulliken 's overlap population criterion P_b that both of the energy factor of atomic orbitals and the overlap factor between atomic orbitals are included in E_b .

能量解析表明：E（Cr&Cr）空间效应有关，而且和金属原子d轨道的δ重叠密切相关。

The energy decomposition shows that E ( Cr-Cr ) < < E ( Mo-Mo ) < E ( W-W ) , the stability of these compounds is related to the ligand steric effect and the overlap of the d orbit of metal atomic .

不等性杂化轨道的最大重叠求算法

The Maximum Overlap Method Obtaining Nonequivalent Hybrid Orbitals

靠近费米能级的Mn-3d电子轨道和O-2p电子轨道重叠较强，故Mn与O相互作用强烈，起到了使结构稳定的作用。

Near the Fermi level of Mn-3d band and O-2p band overlap strongly , so there are strong interactions between Mn and O which played a role in the stability of structure .

在形成HN3分子时，由于N原子采取了SP型以及SP2型杂化，其杂化轨道以及原子轨道各自相互重叠电子配对，从而使三个N原子获得直线形结构和形成不同的键型。

In the formation of HN_3 , for the mixture of SP and SP ~ 2 pattern , its track of mixture and atomic track overlap with electron pair , and then three N atoms form linear structure and different bond patterns .