电离

In chapter 3, we systematically explore the conformational potential energy surfaces of aspartic acid in gas phase and calculate the concerned properties including geometry structure, IR spectra, conformer distributions, ionization energies and electron affinities.

在第三章中我们对天冬氨酸气相中的构型势能面进行了系统的探测，并研究了其相关性质，如几何结构、红外光谱、构型分布、电离能和电子亲合能。

In this dissertation, systematic and extensive conformational search has been performed for asparagine and aspartic acid in gas phase and solution and the properties of the stable conformers are studied using DFT based first-principles calculation. The concerned properties include geometry structure, IR spectra, conformer distributions, intramolecular interactions, ionization energies and electron affinities, protonation and deprotonation processes.

在本论文中，我们对天冬酰胺和天冬氨酸在气相和溶液中的稳定构型进行了系统而全面的寻找，并研究了其稳定构型的几何结构、红外光谱、构型分布、分子内相互作用、电离能、电子亲合能、质子化和去质子化过程等相关性质。

In chapter 4,taking the CCSD results as references,the performances of five DFT(BHandHLYP,MPWB1K,B3LYP,B3PW91 and SVWN) and two WFT(HF and MP2) methods for describing relative conformer energies,vertical electron detachment energies,deprotonation energies,and proton affinities of 22 amino acids were determined.

第4章中以高精度的耦合簇方法的计算结果为基准，测试了五种密度泛函方法(BHandHLYP，MPWB1K，B3LYP，B3PW91和SVWN)和两种波函方法(HF和MP2)对描述22种氨基酸体系的构型相对能量，垂直电离能，质子化和去质子化能这四种能量性质的能力。

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。

It makes the larger particles such as dust or other pollutants ionized when pass through corona discharge.

它做更大的微粒例如尘土或通过电晕放电被电离的，当通行证其他污染物。

The result reveals the green hues of the inner ring, or inner corona, which gets its tint from a form of highly ionized iron known as "coronium."

结果显示，图像中的绿色区域是太阳的内环，或称内冕，它在一种被称作"氪"的高电离铁离子的作用下形成这种颜色。

First, according to a phase matching condition of electromagnetic wave on the stationary boundary surface, we find the refelection and transimission angles in the front system with a static ionization front. Then using the transformations of wave vector and frequency we get the corresponding angles in the laboratory system in which the ionization front is moving at relativistic speed.

首先在波面参考系中根据电磁波在固定边界上的相位匹配条件，确定电磁波在静止电离波面上的反射角和透射角，并利用波矢和频率的相对论变换，导出了在实验室参考系中相应的反射角和透射角的表达式，最后对所得的结果作了进一步的讨论。

The cyclopentane was study by EMS. The valance orbital can not be entirely distinguished, due to the energy resolution of the spectrum, but the detailed information of the momentum profiles can be obtained by theoretical calculation.

对环戊烷分子的电子动量谱学研究受谱仪分辨率的限制，从电离能谱中不能分辨环戊烷分子的每一轨道，但理论计算可以得到各价轨道的束缚能、电子动量谱等信息。

The studies of the electronic structure of small-saturated hydrocarbon molecules have received much interest, this is because these molecules are prototypes of larger hydrocarbons. In thesis, the structure of the isobutane and cyclopentane were studied by using Hartree-Fock and density function theory with the Gauss basis set, the experimental ionized energy data of the isobutane were analyzed.

有机分子结构的研究是复杂有机系统研究的基础，论文用Hartree-Fock方法和密度泛函理论研究了异丁烷和环戊烷分子的电子结构，并对异丁烷分子的实验电离能谱进行了分析。

The theoretical and computational model is presented to study the interaction between electrons and microwave in electron cyclotron resonance discharge.

对电子回旋共振放电电离过程中的电子与微波互作用特性进行了理论分析与数值模拟。

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。