电离势

We thorough search the stable conformers of aromatic amino acids and arginine and examine the properties of the stable conformers using ab initio and DFT methods. The properties examined include the characteristics of intramolecular interactions, IR and UV spectra, temperature dependent conformer distributions, electron attachment and ionization energies, protonation/deprotonation processes.

木论文对芳香型氨基酸和精氨酸进行了理论研究，研究的性质包括几何结构、电子结构、构刑分布、电离能和电子亲和势、质子化过程、红外谱、紫外谱以及分子内相互作用等方面。

With this model, we achieve insight into the ion momentum distribution under the combined influence of a two-center Coulomb potential and an intense laser field, and our result shows the significant influence of molecular alignment on the ratio between double and single ionization rate.

研究中我们考察了双中心库仑势及外加场共同作用下的离子动量分布，计算结果同样给出了分子取向对双电离和单电离比率的影响。

In the process of our analysis,the non-sequential double ionization rate, two-electron ionization energy, two-electron momentum correlation and the combined potential of Coulomb field and laser field are calculated with the molecular internuclear distance changing.

我们分别计算了非时序双电离率、两电子的电离能、两电子的动量相关、库仑场和激光场的复合势随分子核间距的变化关系。

The greater the volume of donor is, the smaller the ionization potential of donor is, the more difficulty is to form a CT complex.

体积越大电荷转移络合物越难形成；电离势越小，电荷转移络合物的最大吸收峰越红移，但是形成络合物也变得困难

It was found that the formal potential of indophenols has a good relation with two-center electron exchange energy,Eex(2),resonance energy of O-C bond,Eex(C1-O),and molecular ionization potential,Ip,among 19 moleclular structural parameters.

研究发现，在所选择的19个分子结构参数中，双中心电子交换能Eex(2/eV，O－C键的共振能Er(C1－O/eV和分子的电离势与其式电位有较好的相关性。

It is shown that the parameterized model potential method of included polarization correction is effective to calculate photoionization cross sections.

使用参数形式的极化模型势计算光电离截面是一种有效的方法。标签光电离截面模型势波函数 photoionization cross section model potential wave function

This paper presents the calculated results of photoioni/ation cross sections of the outer-most subshell for ground-stafce Sm using four kinds of potential and for three excited states U with the parameterized model potential of included polarization correction.

本文给出了使用四种不同形式的势对Sm基态光学电子所属壳层光电离截面计算的结果，同时给出了U原子三个激发态参量形式的极化修正模型势光电离截面的计算结果。

Our model is obviously superior to Rinker'smodel. because Rinker's model potential is a combination of Thomas-Fermi-Dirac potential and Hartree-Fock-Slater potential for the isolated ion.

我们的模型明显优越于Rinker的模型在于： Rinker的模型采用的是Thomas-Fermi-Dirac势和自由原子的Hartree-Fock-Slater势的迭加形式，而我们的模型中除离子的结构因子外，电子散射势、化学势及电离度等量都是通过自洽迭代方法计算的。

As theπ-conjugated length of bridging ligand increases, the energies of HOMOs and LUMOs, stabilities of dimers and the largest absorption strength increase whereas the ionization potentials decrease. According to the inner reorganization energy and density of states, we presume the hole-transporting properties of these dimers are better than the electron-transporting.

随着桥联配体共轭长度的增加，HOMO和LUMO的能量、配合物的稳定性以及最大阵子强度增大，然而电离势降低；从重组能和态密度的角度来看，我们认为这些分子的空穴传输性能优于电子传输性能。

As a result, the number of electrons on CO 2π~* incr...

CO 5σ中C原子的杂化形式也由sp杂化转化为sp~2杂化。K的共吸附使CO各轨道的电离势有所上升。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。