轨道近似

CNDO/2法的碎片价轨道近似Ⅰ.原理

Fragment valence orbital approximation of the cndo-formalism i.principle

其中，自由f离子能级计算采用包括双电子与叁电子组态相互作用的十三参数模型，晶体场Stark分裂计算采用单电子轨道近似，用Newman角叠加模型计算晶体场参数。

The energy levels of free metallic ion were calculated with a thirteen parameters model including the two-body and three-body interactions . The Stark energy levels of crystal field were calculated using the model proposed by Newman based on one electron orbital approximation .

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 .

如果我们考虑我们所做的去，实际写出电子构型，我们只是写出我们看到的能级，或者是轨道近似就可以了。

So if we think about what we would do to actually write out this configuration , we just write the energy levels that we see here or the orbital approximations .

本文利用成键轨道近似简化电子能带结构能量的计算，导出了任意杂化下半导体力常数的解析表达式。

An analytical expression for the force constants of semiconductors with arbitrary hybridization is derived by using the bond orbital approximation to simplify the calculation of electronic band structure energy of the system .

键轨道的近似计算

An Approximate Calculation for Bond Orbitals

单元轨道线性组合近似理论&端基官能团对聚乙炔体系电子结构的影响

Theory on Approximation Linear Combination of Unit Orbital & The Effect of Terminal Functional Groups on the Electronic Structures of Acetylene Systems

这一结果支持了目前无线电掩星定性误差估计研究中通常引入卫星圆轨道假设这个近似处理方法的合理性；

On one hand , this result supports those researchers who are engaged in qualitative error sources analyses are liable to employ circular orbit assumptions ;

Halo轨道Richardson三阶近似解析解的改进

The Improvement of Richardson 's Three Order Approximate Analytical Solution of Halo Orbit

由前线分子轨道理论分析了反应的活性原子和活性键，运用轨道能量近似原则讨论了有机二硫化物与铁原子的作用方式；

The interaction pattern between the organic disulfide compounds and iron atom cluster was discussed based on the approximate rule of orbital energy .

宏观上看，轨道状态变化在轨道整个生命周期内呈现非线性变化，但是在微观上，短时间内，如果进行频繁轨道检测，就会发现短相邻时间内轨道状态变化可以近似为线性特征。

From the macro perspective , the track state presents nonlinear changes throughout the whole life cycle of the track , but from the micro perspective , in a short time , track state changes at adjacent time will be close to linear features .