Different basis sets were used to calculate the electron affinity ( EA) and ionization potential ( IP) of YO. 使用不同的基组计算团簇YO的电子亲和能和电离能。
Ionization potential ( ionization energy): Amount of energy required to remove an electron from an isolated atom or molecule. 电离电势(亦称电离能):从孤立原子或分子中移去一个电子所需要的能量。
The most obvious influences on ion yield are ionization potential for positive ions and electron affinity for negative ions. 对于离子产额影响最大的因素分别是离子化势(正离子)和电子亲和势(负离子)。
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。
Calculation of ionization potential and geometry of small yttrium metal clusters 钇小团簇的结构和电离势的计算
Research QSPR on Ionization Potential of C-Centered Radicals 碳中心自由基电离能QSPR研究
The calculation of high order ionization potential for heavy atoms 重元素高阶电离势的计算
At last, from the gas ionization potential, several methods to reduce the firing voltage are discussed. 最后,从气体的电离电位出发,讨论降低PDP着火电压的几种途径。
The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital energy level, lowest unoccupied molecular orbital energy level, and the energy gaps of them have been calculated. 计算了稳定结构的平均结合能、电离势、电子亲和势、最高占据轨道能级和最低空轨道能级及二者间的能隙。
Modelling the ionization potential of halo alkanes by neural network approach 人工神经元网络模拟卤代烷烃的电离势
Besides, the first ionization potential drawn from this papes has been compared with the existing data. 此外还将本文所得的第一电离阈值与已有数据作了比较。
Calculation of the first ionization potential of atoms in coupling presentation 耦合表象下的原子第一电离能的计算
In a hot dense plasma, the effects of line broadening, configuration interaction and the ionization potential depression have great influence on the accurate calculation of plasma opacities. 在高温、稠密等离子体环境下,谱线展宽、组态相互作用、电离能下降等效应与不透明度的准确计算密切相关。
Calculation of ionization potential in argon atom 氩原子电离能的计算
Energy ionization potential and transition wavelength of excited states for Be ⅱ BeⅡ内壳激发态的能量、电离势和辐射波长
In the present method, the effective potential is chosen to make the binding energy of the transition K-electron equal to its ionization potential and the K-shell electron capture cross section is an analytical expression. 与其它现有理论不同之处在于本文的模型势的选择是让参与跃迁的K电子的结合能(bindingenergy)等于其电离能。在MPOBK近似中,K壳层电子俘获截面是一个解析表达式。
Improvements on screening loss, pentration, ionic charge effect and calculations for ionization potential 失屏、钻穿、电荷效应及电离势计算方法的改进
Position index W is defined with the position of P-group element and ionization potential is calculate with w. 根据P区元素在周期表中的位置确定位置指数W,并用W预测P区元素的电离能。
Coherency of Ionization Potential of Atomic Shell for Adjacent Elements in Periodic System 周期系相邻元素电离势的相关性
Reasonable results for ionization potential, heat formation, dipole moment, atomic electron densities and spectrum properties were obtained for this molecule. 这种方法对于该分子的电离能、生成热、偶极矩、电荷分布和光谱等性质也得到了合理的结果。
This model can be used to study the effects of laser frequency, laser intensity and ionization potential of media on harmonic generation. 这种模型可用于研究激光强度、激光频率以及介质的电离能等因素对高次谐波的影响。
The calculations show that a ultrashort pulse laser and the medium with higher ionization potential is necessary for generating higher order phase matched harmonic. 分析表明要想使高次谐波获得相位匹配,需要超短脉宽的驱动脉冲以及电离能大的气体工作介质。
The interference effects from matrices K, Na, La, Y and Mg have been investigated in ICP-AES. The effects of matrix on line intensity are quantitatively correlated with excitation potential and ionization potential. 选择不同电离电位的基体元素K、Na、La、Y和Mg,比较研究了它们对分析元素谱线强度的影响,其影响程度与谱线激发电位及基体元素电离电位有定量的相关关系。
Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon 分子拓扑学方法估算多环芳香烃类化合物的电离能
Single photon ionization and fragmentation of benzonitrile is studied using synchrotron radiation. The ionization potential of benzonitrile, and the appearance potentials of spontaneous or prompt and metastable fragment ions for different flight time are measured precisely. 用同步辐射研究苯基氰分子的单光子电离与碎解,精确地测量它的电离势、在不同的飞行时间产生的自发的和亚稳态碎片离子的出峰电势(appearancepotential)。
This mechanism is confirmed through a detailed study of the effects of oxygen, pH and the ionization potential of the amines. 通过对氧、pH和胺电离势的影响的研究证实了上述机理。
Emphasizes the distinguishment of elementary metallicity from metallic activity of elements which should be respectively measured by ionization potential and free energy change of reaction ( or standard electrode potential). 强调要把元素的金属性与单质的金属性活动性区分开,并分别用电离势和反应的自由能变化(或标准电极电势)来衡量。
Another important finding is that positively charged amino acids ( ArgH+, LysH+, and HisH+) can inhibit ionization of guanine through raising its ionization potential. 另一个重要的发现是,正电荷的氨基酸(ArgH+、LysH+和HisH+)可以通过增加鸟嘌呤的电离势来抑制它的电离。
The density functional theory calculations ( DFT) demonstrate that reduced state graphene can effectively prevent Cu nanoparticles from spontaneous oxidation due to its lower ionization potential than that of copper metal. 密度泛函理论计算方法(DFT)表明石墨烯具有比铜稍低的电离电势而可以有效地防止铜金属的自发氧化。
The result shows that ionization potential of GC base pair is obviously increased due to the combination of protonated arginine, while electron affinity is decreased. 电离势和电子亲和势的计算结果表明,质子化精氨酸残基的结合导致G-C碱基对的电离势明显升高,而电子亲和势降低。