frontier orbital
英 [ˈfrʌntɪə(r) ˈɔːbɪtl]
美 [frʌnˈtɪr ˈɔːrbɪtl]
前沿轨道
双语例句
- Application of frontier orbital in developing new collectors of chalcopyrite
前线轨道在黄铜矿捕收剂开发中的应用 - The adsorbate geometries are understood in the light of the frontier orbital theory.
构型可以根据前线轨道理论得到理解。 - The frontier orbital theory was used to explain the soft hard acid base principles, and the soft hard acid base principles were used to explain the stabilities of supramolecular chemical compounds.
运用前线轨道理论解释了软硬酸碱原理，并利用软硬酸碱原理解释了超分子化合物的稳定性，及电子原子种类对离子选择性的影响。 - Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins
钴卟啉催化剂的前线轨道能级与其催化活性的相关性研究 - We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method.
利用分子前线轨道理论和微扰方法定量地确定了分子与金属的相互作用能参数。 - The author approaches reactivity of double bond α-H from electron effect and frontier orbital theory.
笔者从电子效应和前线轨道理讨论了双键α-H的反应性。 - At the same time, it also proves that the frontier orbital energy difference is the same as the thermodynamics parameters, so they can be used to the studying of the pyrolysis mechanism and thermoreactive activity of this series of xylene compounds.
同时亦说明，自由基之间的前线轨道能级差和热力学量的变化等理论参数一样亦可用于判断间二甲苯系列反应物的热解机理和热反应活性。 - And clarified the inhibiting mechanism farther by analyzed the correlation between the inhibition efficiencies and some quantum chemical parameters, such as orbital energy, charge density of frontier orbital, charge distribution, distributive coefficient, polarizability;
并通过分析轨道能量、前线轨道电荷密度、电荷分布、分配系数lgP、极化率Polar等量化参数与缓蚀效率的关系，进一步阐明了药剂的缓蚀作用机理； - We investigated alcohol, acid, amine, ester and several kinds of normal metal clusters by using the HF-LCAO-MO method for the lubricate mechanism of different polarity bases, through the frontier orbital energy levels and its composition.
用HF-LCAO-MO方法计算醇、酸、胺、酯4类油性剂和常见金属的原子簇模型，从前线轨道能级、分子轨道组成等方面研究了不同极性基团的润滑机理。 - The possibility of reaction of active HOSA radical on polymerization process of MA induced by hydroxyl radical and the mechanism of radical polymerization of maleic anhydride were studied on the basis of the Frontier Orbital Theory and Three Bonding Principles.
应用前线轨道理论和成键三原则研究了羟基自由基引发下马来酸酐聚合过程中α-羟基丁二酸酐基自由基活性中间体参与反应的可能性及其自由基聚合反应机理。 - Frontier orbital energies on noncyclic conjugated systems
非环共轭体系的前线轨道能量 - 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； - Frontier Orbital Analysis on Some Organic Molecular Conformation
若干有机分子构象的前线轨道分析 - The result is explained qualitatively with the theory of frontier molecular orbital.
根据前线分子轨道理论，对实验结果提出了定性的解释。 - This paper suggests frontier orbital energies as criterion of the dynamic stability.
本文建议用前线分子轨道能量作为分子动力学稳定性判据。 - 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； - The surface electron structures on the surfaces of galena and pyrite, net charge density of atom and energy of frontier molecular orbital were obtained using CNDO/ 2 calculation.
本文通过半经验分子轨道法（CNDO／2）计算，得到了方铅矿和黄铁矿表面的电子结构、原子净电荷密度和前线分子轨道能量。 - Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。 - The relative thermal stability ordering of the five nitrates was estimated on the basis of the frontier orbital energy ( EHOMO, ELUMO) and the energy gap(Δ E).
在分析前线轨道能（EHOMO，ELUMO）和能量差（ΔE）的基础上对五种硝酸酯的相对热稳定性大小进行了评估。 - The conformation of organic molecular were studied by frontier orbital analytical method and some organic molecular have been discussed in detail.
提出一种根据前线轨道相互作用分析有机分子构象的方法。 - The atomic net charges, Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers.
计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。 - The frontier molecular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied.
系统分析了前线分子轨道特征，并探索了电子跃迁机理。 - The mechanism of anionic polymerization reaction of ethylene oxide was analysed on the basis of electronic microstructures by using frontier orbital theory.
运用前线分子轨道理论从微观电子结构层次上分析了环氧乙烷阴离子聚合机理； - Density functional theory is employed to obtain the electronic structures of the molecule and the extended molecule. Then the frontier orbital theory and the perturbation theory are used to determine the interaction energy between the molecule and the gold surface quantitatively.
首先利用密度泛函理论计算了1,8二巯基芘分子的电子结构及其和Au表面的相互作用，再利用前线轨道理论和微扰理论定量地确定了该分子和Au表面的相互作用能常数。 - The active atoms and bonds of reaction were provided by frontier molecular orbital theory.
用前线分子轨道理论分析了反应的活性原子和活性键。 - Second, the difficulty levels of interaction between SWNT-OH and four types of molecules have been analyzed according to the molecular frontier orbital theory.
其次，根据分子前线轨道理论分析了SWNT-OH与四种分子发生吸附作用的难易程度。 - Between electron density distribution of molecular frontier orbital energy and the substitute position, there were some dependencies.
发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。 - We study optimization geometry, the charge population and the properties of Frontier Molecular Orbital ( FMO) by the use of the Quantum Chemical Calculations.
利用量子化学计算研究了配体和配合物的优化几何、电荷布局规律以及前线分子轨道特征。