原子轨道

使用MATLAB绘制原子轨道和电子云图形

Drawing atomic orbital and electronic cloud using MATLAB

在原子轨道近似下，近似地计算了红宝石的g因子，结果与实验符合得相当好，表明用本法解释过渡金属络合物的ESR谱是成功的。

Under approximation of atomic orbital , the g-factor of ruby is calculated and the result is in good agreement with the experiments .

关于P原子轨道和电子云的角度分布

On Atom ( p ) Orbit and the Distribution Chart of Angles of Electron Cloud

f原子轨道角度分布图

Angular Distribution Diagrams of f Atomic Orbit

ABn型分子或基团中原子轨道杂化方案的推求

Deduction of the hybrid projects of atomic orbitals in ABN moleculars or atomic groups

运用原子轨道线性组合结合模守恒赝势方法研究了并得到了ZnO纳米颗粒具体的能级分布。

Energy level distribution are investigated with the method of LCAO combined with norm-conversing pseudopotential for zinc oxide nanoparticle .

三维动画技术在原子轨道图形表示MCAI中的应用

Application of 3DS MAX for Developing MCAI Courseware of Atomic Orbital Graphical Representation

它们是s轨道的，这是1s的原子轨道。

And these are s ' s.This is1s atomic orbital .

本文给出了在CASIOPB-700微型计算机上的氢原子轨道的BASIC作图程序，根据计算的氢原子分布函数和应用这些绘图程序。

Some BASIC graphic programs of atomic orbital of hydrogen atom for CASIO PB-700 are given here .

这是另外一个1s，氦的原子轨道。

Here is another1s , atomic orbital for helium .

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 .

投影到CO分子的态密度同系统透射谱具有非常好的相似性，说明系统的电子输运主要通过由CO中的原子轨道形成的散射态进行。

The density of state projected on the CO molecule shows good resemblance in shape with the transmission spectrum . This demonstrates that the electron conduct is mainly by the CO molecule .

基于原子轨道和原子光谱项在各种对称环境中分裂原理，利用MATLAB语言的可视化技术，设计了原子轨道和原子光谱项在各种对称环境中分裂结果与检索系统。

Based on the fission theory of atomic orbital and atomic spectrum in various symmetry groups , the paper introduces the calculating method and the index system for the fission results in MATLAB .

本文采用电子云移动模型计算H2O分子的基态。其中既移动了H的原子轨道，也移动了O的原子轨道。

Based on the electron cloud displacement model ( the atomic orbits of H and O were displaced ), the total energy of H2O molecule is calculated by an initial method with STO-3G .

是因为分子轨道是两个，1s原子轨道的组合。

The1 s just comes from the fact that the molecular orbital is a combination of two1 s atomic orbitals .

因此，有望在此基础上建立一个计算以Slater型原子轨道为基础的多中心分子积分计算程序。

Therefore , we are likely to build a computing program of multi-center integrals over multi-center molecular integrals .

6p原子轨道能量与对镧系元素物理化学性质的预测

Energy of electrons in 6 p atomical orbit and prediction of physico-chemical properties of lanthanide

AllredRochow电负性标度的推广原子轨道电负性

Extention for the Electronegativity Scale Suggested by Allred and Rochow & Atomic Orbital Electronegativity

其中，主要的研究成果如下：1.从密度矩阵形式的运动方程出发，在非正交的Gaussian原子轨道基函数下发展了基于含时密度泛函理论的解析的激发态能量一阶导数的方法。

The main results are presented as follows : 1 . Starting from the equation of motion in the density matrix formulation , we reformulate the analytical gradient of the excited-state energy at the time-dependent density functional theory level in the nonorthogonal Gaussian atom-centered orbital ( AO ) basis .

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 .

第三，根据能隙计算结果研究了气体分子吸附在SWNT-OH上对其表面载流子转移能力的影响，并结合态密度计算结果分析了SO2与SWNT-OH吸附过程中的原子轨道杂化情况。

Third , how gas molecules adsorbed on the SWNT-OH to influence electron transfer ability was investigated according to the results of energy gaps . Combined with the results of density of states , the hybridization of atomic orbitals was also investigated during the adsorption process between SWNT-OH and SO2 .

这种驻波示意图叫做原子轨道。

Standing wave representations such as these are called atomic orbitals .

这些轨道起源于，每个原子轨道的组合。

And these orbitals arise from the combination of individual atomic orbital .

原子轨道杂化态与非过渡元素的立体化学

Atomic Hybrid Orbitals and Sterochemistry of Elements in Main Groups

中性原子轨道能级与元素硬度的关系

Relationship between neutral atomic orbital energy and hardness of elements

原子轨道能和体系总能量的关系

The relationship between energy of atomic orbital and total energy

原子轨道杂化的群论处理

Treatment of atomic orbits hybrid with method of group theory

分子电子结构和形状共振中的原子轨道杂化效应

Effects of Atomic Orbital Hybridization on Molecular Electronic Structure and Shape Resonance

原子轨道能与原子轨道的钻穿作用

Atomic Orbital Energy and The Penetrability of Atomic Orbital

原子轨道的复函和实函表示

The complex and real expression for the atomic orbital