电离能

This new calculation method has only one parameter for calculating ionization potentials of polycyclic aromatic hydrocarbon.

用这种新方法估算多环芳香烃类化合物的电离能，所用参数少且为分子结构性参数，稳定可靠，计算简便，结果较满意。

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。

AlN 〓 has the maximal ionization power (9. 14eV) and the minimal electron affinity energy (0.19eV), which manifests that the 〓 is more stable than other clusters, and this conclusions are in good agreement with the experimental results of flight of time mass spectrum .

〓团簇具有最大的电离能（9.14eV）和最小的电子亲和能（0.19eV），表明〓团簇较其它更稳定，从而得到了与飞行时间质谱实验结果相一致的结论。

The non-relativistic energies and wave functions were determined by Rayleigh-Ritz method. The relativistic effects, including the correction to kinetic energy, the electron-electron contact term, and the orbit-orbit interaction, Darwin term, and mass-polarization effect on the energies were calculated by using first-order perturbation theory. In order to obtain a more accurate result for the larger Z system, the quantum-electrodynamics correction should be included. This correction to energy can be evaluated for the valence electron by using a hydrogenic formula with an effective nuclear charge, Z. The ionization potential, the excitation energies and the fine structure split-tings for a lithium-like ion with higher nuclear charge (Z=26) were calculated.

非相对论能量用Rayleigh-Ritz变分法确定，包括动能修正、电子—电子接触项、轨道—轨道相互作用项以及Darwin项的相对论修正和质量极化项由全实加关联波函数的一阶微扰给出，量子电动力学修正由有效核电荷方法和类氢公式计算；给出了较高核电荷(Z=26)类锂体系1s^2nl组态的电离能、激发能和1s^2np组态的精细结构劈裂。

The first ionization energy of element of cathode material is an important factor with influence on the the performance of field emitter.

阴极材料元素的第一电离能是影响场发射体性能的重要因素。

In group-V elements, the calculated acceptor ionization energy of N is 0.31 eV, which is much smaller than that of P (0.77 eV) and As (0.89 eV), and the acceptor formation energy of N is lowest among them.

在Ⅴ族元素当中，计算出N的受主电离能为0.31eV，远小于P(0.77eV)和As(0.89eV)，并且N的受主形成能在这三种元素当中也是最小的，因此可以说N是Ⅴ族元素中比较理想的p型掺杂元素。

Based on an amendment of ionization potential in hydrogen-like ions in terms of the theory of relativity and interaction of electron spin-orbit, we take into account the effect of the nuclear volume and the nuclear mass for the ionization potential.

在类氢离子电子束缚能一级相对论及电子自旋－轨道作用修正的基础上，考虑到原子核的质量效应及体积效应，计算了类氢离子的电离能，计算结果与文献提供的实验数据相符合，弥补了其他方法的不足。

We through search the stable zwitterionic conformers in solution using Self-Consistent Reaction Field Model. We study the properties of aspartic acid such as ionization energies, electron affinities and IR spectra and compare with the results in gas phase.

我们使用自洽反应场模型对天冬氨酸水溶液中的双电性构型进行了系统的寻找，研究了水溶液中天冬氨酸构型的电离能、电子亲合能以及红外光谱等性质，并与气相中的结果进行了对比。

Thirdly, electronic properties, such as HOMO and LUMO energies, band gaps, the ionization potential and electron affinity of 2, 7-linked and 3, 6-linked carbazole trimers, two conjugated oligomers with different linkage of carbazole, were studied by the density functional theory with Becke–Lee–Young–Parr composite exchange correlation functional (B3LYP).

第三，采用密度泛函理论在6-31G*基组上分别优化了两种2，7-和3，6-咔唑三聚物的电子结构，如HOMO和LUMO能级，能隙，电离能和电子亲和势。

Ionization Potentials and electron affinities of 103 elements are calculated by density functional theory at local density approximation level and the LDA/AN level with further non- local corrections for exchange and correlation included self- consistently.

应用密度泛函理论的 DFT- LDA、 DFT- LDA/NL和改进的 Slater过渡态方法，把元素的电离能和电子亲合能的计算扩展到周期表的 103种元素。

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。