atomic charge
英 [əˈtɒmɪk tʃɑːdʒ]
美 [əˈtɑːmɪk tʃɑːrdʒ]
网络 原子電荷; 电荷布居数
双语例句
- Analytical performance for the detection of non-metal elements by inductively coupled plasma atomic emission spectrometer ( ICP-AES) with charge injection device ( CID) was investigated.
研究了电荷注入检测器ICP光谱仪测定非金属元素的分析性能。 - Method for calculation of the atomic charge distribution in biomacromolecule
生物大分子中的原子等效电荷分布计算 - Atomic Orbital Close-coupling Calculations of Charge Transfer in He~ ( 2+)-H~-Collisions
原子轨道强耦合方法研究He~（2+）-H~-碰撞的电荷转移过程 - Some new technologies using in our system were presented, including user-management technology based on layered model, service-management technology based on Web Service and charge-management technology based on atomic charge unit.
针对基于层次化模式的用户管理、基于WEBService的服务集成与管理和基于最小计费单元的计费管理等若干关键技术进行了较深入的讨论，并提出了相应的解决方案； - In addition, the changes of molecular geometry, atomic natural charge and IR spectra of the reaction system during the crucial step of O to attack H showed that the rupture of C H bond and the formation of O H bond were concerted stepwise.
NO2中O进攻1-H决速反应过程中，分子几何、原子自然电荷及IR光谱变化表明，CH键的断裂和NH键的形成是一个协同过程； - 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]。 - The dependence of SHG on the net atomic charge of the N atom in the sub structural unit [ AH]+ is evaluated.
并对这一类晶体的二次谐波发生和其亚结构单元[AH]+中N原子上的净电荷之间的依赖关系进行了估计。 - 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。 - The orbital contribution and atomic net charge results had provided a good testimony for the coordinated condition in the crystal structure.
量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。 - Atomic partial densities of states, charge density distributions, and surface band structures are calculated and analyzed on both Ga terminated surface and N terminated surface.
分析了得到的各原子分态密度、面电荷密度分布以及表面能带结构等性质，比较了GaN（001）的Ga端表面和N端表面两种情况。 - 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。 - 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 - The potential surface, electrostatic potential, frontier molecular orbital energies and atomic net charge were all calculated.
计算了势能面、静电势分布、前线分子轨道能级及原子净电荷； - The calculation indicated that their property of extremely-pressure ( EP) and anti-wear property ( AW) are closely related to their geometry structure, frontier orbital energy, atomic net charge and Mulliken bond order.
计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系； - 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。 - With consideration of the effects of atomic process, a simple code modeling the correction to poloidal charge-exchange recombination spectroscopy ( CXRS) measurement is developed.
考虑到原子过程的影响，对极向CXRS测量过程进行了数值模拟。 - 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。 - Isoelectronic atomic model and effective nuclear charge
等电子原子模型与有效核电荷 - The carbon atomic charge ( Qc) on C-O bond described the structural differences among the isomers of aliphatic alcohols and was easy to obtain.
容易获取，表征了醇分子同分异构体之间的结构差异。 - These fomulas not only show how the natures of the atomic orbitals vary with the ionic configuration but also provide the basic parameters for studies on the electronic structure of lanthanoid compounds and the iteration formulas for calculations through the self-consistence of charge approach.
这些公式能反映原子轨道性质变化的规律，且能提供为研究镧系元素化合物的电子结构的基础参数和电荷自洽型计算的迭代公式。 - 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。 - We compute the triple differential cross section for electron impact ionization atomic helium using Coulomb waves with an effective charge for the incoming electron and find very agreement with experiment and with previous calculations.
当入射电子处在有效电荷库仑场的情形下，我们计算了电子入射离化氦原子的三重微分截面，并发现现有的理论计算与实验结果很好的一致。 - The relationship of gas phase proton affinity ( PA) of aliphatic amines, alcohols and ethers, inductive effect index ( I) of alkyl group, atomic charge ( q x), electronegativity of element ( X N) of affinity atom in RX molecules was studied.
用烷基诱导效应指数I和RX分子中质子亲合原子X所带电荷qx及元素电负性XN与脂肪胺、醇、醚的气相质子亲合能PA进行关联。 - 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。 - 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。 - Generation mechanism from the atomic spectra, crystal field effect, charge transfer, etc. discussed the physical mechanism of the formation of rock and mineral spectrum in this study based on the typical spectral characteristics of alteration minerals. 2.
从原子光谱产生机理、晶体场效应、电荷迁移等方面论述了岩矿光谱形成的物理机制，在此基础上探讨了典型蚀变矿物的光谱特征。 - 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。