atomic charge
英 [əˈtɒmɪk tʃɑːdʒ]
美 [əˈtɑːmɪk tʃɑːrdʒ]
网络 原子電荷; 电荷布居数
双语例句
- Some parameters characterizing the action strength between the organic disulfide compounds and iron atom cluster, including the bonding strength, reactive strength, and static action strength, were analyzed using frontier electron density, super de-localizability, and net atomic charge as criteria.
以前线电子密度、超离域性指数和原子净电荷等参数作为表征有机二硫化物与金属作用强弱的判据，分析了有机二硫化物与铁原子间键合的强弱及反应性大小。 - It is an important way in QSAR/ QSPR study of organic chemicals that the parameters of molecular structure, such as Molecule Orbit Energy, Atomic Charge Density, Polarizability and Molecule Net Charge, are calculated in quantum chemistry method.
通过对化合物进行量子化学计算，可以获得有关分子的电子结构和立体结构信息，如分子轨道能、原子的电荷密度、极化率以及分子的静电荷等。 - The atomic arrangement at the plane of the interface is analyzed based on the image characteristics. Possible bonding configurations are discussed. The results suggest that interface formation is first driven by charge balance.
通过对界面原子排列的分析，界面化学键构型的讨论，结果表明电荷平衡原理是界面形成首要遵从的原则。 - The adsorption characteristics of 1. 4-butynediol at dropping mercury electrode ( DME) were studied by electrocapillary curves, differential capacity curves and semiempirical SCFMO method ( CNDO/ 2). The atomic charge distribution in the molecule supports its horizontal orientation at the electrode.
用半经验的自洽场分子轨道法（CNDO/2）与电毛细曲线、微分电容曲线研究了1.4丁炔二醇在汞电极上的吸附特性。 - Molecular geometry, atomic net charge, constituents and energy of the frontier molecular orbital for eight alkylated arylamine anti-oxidant and anti-corrosive additives have been calculated by density functional theory ( DFT) at the 6-31G~ basis set level. The molecular structural characteristics are explored.
采用量子化学方法，在B3LYP/6-31G~水平上对8种烷基化芳胺抗氧抗腐添加剂的平衡几何构型、净电荷及前线轨道组成和能级等进行了理论计算研究，探讨了这些化合物的结构特征。 - The measurements have produced large sets of reliable atomic data, including ionization and recombination cross sections for charge balance calculations, line lists, excitation cross sections, and dielectronic recombination rate for interpreting X-ray line formation as well.
这些实验产生了大量可靠的原子数据，它们既可用于电荷分布中电离与复合截面的计算，又可用于对X射线谱线形成的线表、激发截面及双电子复合系数的理解。 - Based on our earlier paper, the triple differential cross section for electron impact ionization atomic helium are calculated by use of Coulomb waves with an effective charge for the initial channel wave function.
在前期工作的基础上，当初通道使用具有有效电荷库仑波时，完成了电子入射离化氦原子三重微分截面的理论推导。 - Study on Working Parameters of Atomic Emission Spectrometer with Axially Viewed Plasma and Charge Injection Detector
二维电荷注入检测器-端视等离子体光谱仪工作参数的研究 - Ion mass spectrometry ( IMS) is based on the fact that charged atomic and molecular species are ejected from the surface of a condensed phase and separated according to their charge to mass ratio.
离子质谱按照物质电离后质量与电荷的比值（即荷质比m/e）大小进行分离，可以测定离子的质量和离子流的强度[1]。 - A comparison between the different molecules for the geometry, molecular orbital and atomic charge is made.
比较了不同分子的几何构型、分子轨道、和原子电荷。