轨道能量

计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。

The atomic net charges , Mulliken 's overlap population and molecule frontier orbital energy were researched by the numbers .

并通过分析轨道能量、前线轨道电荷密度、电荷分布、分配系数lgP、极化率Polar等量化参数与缓蚀效率的关系，进一步阐明了药剂的缓蚀作用机理；

And clarified the inhibiting mechanism farther by analyzed the correlation between the inhibition efficiencies and some quantum chemical parameters , such as orbital energy , charge density of frontier orbital , charge distribution , distributive coefficient , polarizability ;

p轨道能量，多电子原子的，低于氢原子的。

Again the2 p orbitals for the multi-electron atom , lower in energy than for the hydrogen atom .

方解石中CO3~（3-）分子轨道能量计算及其对方解石染色的作用

Calculation of the molecular orbital of co_3 ~ ( 3 - ) in calcite and its effect on calcite coloration

通过CO分子接近表面时各分子轨道能量本征值的变化，讨论了各轨道的成键、反键特征。

The bonding and antibonding character for the CO valence level have also been studied by analysis of the variations of the molecular eigenvalues when the CO molecule approaches the surface .

分子的Rydberg轨道能量计算

Calculation of molecular Rydberg orbital energies

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

通过HOMO和LUMO轨道能量差△E、分子轨道图及相关碳原子上的电荷密度讨论了分子结构和大小对这些化合物紫外吸收和荧光发光性质的影响。

Their UV absorption and fluorescence emission properties were discussed through the energy gap △ E between HOMO and LUMO orbitals , the orbital diagrams and the charge densities of the related carbon atoms .

利用Foster-Boys定域化程序和STO-3Gabinitio方法，对含有C、H、O、N原子的100多个有机链状分子进行了研究，得到定域分子轨道能量及其相互作用参数。

By using Foster-Boys Localization procedure and ab initio STO-3G method , more than one hundred of organic chain molecules which contain C , H , O and N atoms were investigated and the LMO energies and their interaction parameters were obtained .

本文采取AM1半经验量子化学计算方法计算了所有135种PCDFs的生成热和前线分子轨道能量，据此讨论了PCDFs分子光激发和还原脱氯难易程度与分子结构之间的关系。

In this paper , the photo-degradability of all 135 iso-mers of was explored via computing heats of formation and energies of frontier molecular orbitals with AMI semiempirical computational method .

研究表明，在初次循环过程中，BS具有较低的最低空轨道能量，优先于溶剂在石墨电极上还原分解，并形成固体电解质相界面膜（SEI膜）。

The results indicate that BS has lower LUMO energy than the solvents and is reduced prior to solvent compositions of the electrolyte on graphite electrode , forming a stable solid electrolyte interface ( SEI ) film during the first cycle .

3种单氯酚的脱氯难易程度为2-CP>3-CP>4-CP，脱氯反应活性与其分子最低空轨道能量（ELUMO）有关。

The dechlorination degree of 3 kinds of CPs was 2-CP > 3-CP > 4-CP. The dechlorination reaction activity was related with their energy of lowest unoccupied molecular orbit ( ELUMO ) .

价电子轨道能量连接性指数~mZ及其应用

Connection index ~ mZ of the Valence Electron Orbit Energy and Its Application

本文建议用前线分子轨道能量作为分子动力学稳定性判据。

This paper suggests frontier orbital energies as criterion of the dynamic stability .

非环共轭体系的前线轨道能量

Frontier orbital energies on noncyclic conjugated systems

结果表明：前沿分子轨道能量均为负值，其电子光谱稳定，与金属配位的咪唑环电荷表现正负交替现象。

The results indicated that their electronic spectra should be steady because of negative orbital energies .

它的能量要比，两个独立的原子轨道能量要低。

And that 's going to be lower in energy than the two individual atomic orbitals .

价电子轨道能量指数~mE与无机氢化物酸性的相关性

Correlativity between the topological index ~ mE of valence electron orbit energy and the acidity of inorganic hydrides

每个态均表示分子的旋转，振动或轨道能量的不同组合。

Each state represents a different combination of rotational , vibrational , or orbital energy for the molecule .

发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。

Between electron density distribution of molecular frontier orbital energy and the substitute position , there were some dependencies .

这里是我提到的，对于写电子构型，和以正确的顺序得到轨道能量。

So here 's the pneumonic I mentioned for writing the electron configuration and getting those orbital energies in the right order .

分子轨道能量就说到这里，让我们继续来讨论一下更复杂的分子。

So , I think we have these molecular orbital energies down , so let 's move on to talking about more complex molecules .

结果得到了：①十余种苯及其衍生物分子的最高占有分子轨道能量；

Results Some of structural parameters were calculated . They were : ( 1 ) the energy of highest occupied molecular orbital of several kinds of benzene derivatives ;

通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。

Some parameters such as molar refractivity , frontier orbit energy , dipole moment , atom net charge of triazines were obtained by using the method of quantum-chemistry calculation .

得到了它的电子结构，包括分子丛轨道能量本征值谱、态密度、电荷转移等等结果。

It 's electronic structure , including spectrum of the ground state valence levels , density of states , and the charge transfer between adsorbate and substrate , is obtained .

在磁暴恢复相期间，低的太阳风密度和强的亚暴是导致地球同步轨道能量大于2MeV电子通量的达到极高值的两个关键参数。

Low solar wind density and the strong substorm are the two key parameters leading to the 2 MeV electron flux at geostationary orbit reach very high level during the geomagnetic storm recovery phase .

结果表明分子的范德华体积和最低未占据轨道能量是影响化合物生物活性的主要因素。

It has been found that the van der Walls volume of mole - cule and the energy of the lowest unoccupied molecular orbital are the main independent factors contributing to the biological activity of the compounds .

通过价层电离能、价键轨道能量用有效核电荷数法建立了周期表中90种元素的电负性新标度。

Through the ionization energy of the valence shell and the energy of the valence bond orbital , the new scale of the electronegativity of 90 elements in the Periodic Table has been established by the effective nuclear ~ charge number method .

基于包含周日效应的大气密度模型，研究了编队卫星轨道能量耗散的差异，进而指出大气摄动引起的构形漂移与构形初始相位、以及轨道面和太阳密度周日峰方向夹角之间存在的关系。

The difference of orbital energy consumption between formation flying satellites is studied using the model of atmosphere density including daily effect , and it is indicated that the drift is determined by the formation initial phase and the angle between orbital plane and the direction of solar-density-daily-peak .

但是当我们来看多电子原子时，可以看到实际上p轨道的能量，要高于s轨道。

But when we get to the multi-electron atoms , we see that actually the p orbitals are higher in energy than the s orbitals .