电离能

We calculate the vertical and adiabatic ionization energies, vertical and adiabatic electron affinities of asparagine conformers.

我们计算了天冬氨酸的垂直和绝热电离能、垂直和绝热电子亲合能。

In a period, most commonly the first ionization energy increases with increasing atomic mass, while the change in electron affinity does not show a clear trend.

P14 在一个周期内，通常第一电离能随原子量的增加而增加，而电子亲和能的变化却没有明显的规律。

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。

After geometric optimizations of the isolated donor and acceptor, the ionization potential of the donor and the electron affinity of the acceptor have been calculated.

通过孤立给体和受体的几何构型优化，计算了给体的电离能和受体的电子亲和能。

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。

In this paper, factor of influence on matal activity is expounded by studying ionization energy, Cohesive force, ionic hydration energy and cystal lattice energy of the compound.

本文通过对金属的电离能，内聚力，离子水合能以及形成化合物的品格能大小的研究来阐明影响金属活性的因素。

It was found:(1) the stability of the clusters increased with the bond number in the clusters;(2) the clusters with three dimensional geometry are more stable than ones with two decisional geometry;(3) the ionic potential of the clusters in gas phase and on the surface of the silver bromide grains are all positive, and the electron affinity are all negative.

结果表明；气相中团簇的稳定性随团簇中键数的增加而升高，三维构型的稳定性大于二维构型的稳定性；气相中Ag〓团簇的电离能都大于零，电子亲和势都小于零；溴化银颗粒表面的Ag〓团簇的电离势也是大于零，电子亲和势也是小于零。

All of above experimental phenomena cann't be explained unifiedly by Weller's theory, that is it cann't be explained unifiedly by only considering ionization potentials and electron affinities of the donor and acceptor in formation of exciplex.

所有这些实验现象不能用Weller的电子转移模型来统一解释，即不能用形成激基复合物的两个分子的电离能和电子亲合力的大小来统一解释。

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。