frontier molecular orbital
英 [ˈfrʌntɪə(r) məˈlekjələ(r) ˈɔːbɪtl]
美 [frʌnˈtɪr məˈlekjələr ˈɔːrbɪtl]
前沿（分子）轨道
双语例句
- 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 results indicate that with the increase of conjugated chain length, the maximum wavelength and nonlinear optical coefficients increase while the energy gap of the frontier molecular orbital decreases.
结果表明，中心对称的吡嗪衍生物随着体系共轭链的增长，最大吸收谱线波长增大，前线轨道能级差减小，体系的三阶非线性光学系数增大； - Frontier molecular orbital theory consideration for electron transfer process across sulfide mineral-solution interface
硫化矿－溶液界面电子转移的前线分子轨道理论讨论 - 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 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 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。 - 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。 - The frontier molecular orbital characteristics and energy levels of BeQ_2 have been analyzed systematically in order to study the electronic transition mechanism.
系统分析了分子结构、前线分子轨道特征和能级分布规律以探索电子跃迁机理。 - The molecular radius and molar volume in gas, the dipole moment in gas, water and methanol, the sum of negative M ü lliken charges and the frontier molecular orbital ( LUMO and HOMO) were also calculated at the same level.
在气相条件下计算了分子的半径及分子的体积，并在气相、水和甲醇介质中计算了分子的偶极矩、分子中原子的M櫣lliken电荷、分子的前线轨道。 - Frontier molecular orbital study on photodegradation mechanism of cyanine dyes
菁染料光解机理的前线分子轨道研究 - 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 estimation method for the toxicity of chlorinated aromatics on the basis of frontier molecular orbital energy
利用前线分子轨道能预测有机物生物毒性的方法 - Frontier molecular orbital theory is a molecular orbital theory, simple and effective, which has been developed in the recent years.
前线轨道理论是近年发展起来的一种简化且有效的分子轨道理论。 - With the increase of conjugated chains, dipole moments increase, however, the energy gaps of frontier molecular orbital decrease and the maximal absorption wavelength shows bathochromic effect.
随着分子共轭链的增长，分子的偶极矩增大，前线分子轨道能级差减小，最大吸收波长发生红移。 - 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。 - In addition, the frontier molecular orbital composition was analysed by natural population analysis ( NPA), which indicated that the emission of thioindigo originated from the electronic HOMO-LUMO ( π→π) transitions.
通过对前线轨道组成进行自然布居分析，揭示了硫靛染料的发光均源自分子中HOMO-LUMO（π→π）电子跃迁。 - Meanwhile, we study optimization geometry, the charge population and the properties of Frontier Molecular Orbital ( FMO) by the use of the Quantum Chemical Calculations. The calculation results support the experimental dates and provide a theoretical basis for the experiment.
开展了量子化学计算方面工作，计算内容包括：计算方法选择以及优化几何、电荷布局规律、前线分子轨道特征等性质的研究，计算结果支持了实验结果，为实验提供了理论依据。 - The energy levels of frontier molecular orbital and the relevant excited states were calculated with density functional theory ( DFT) and time-dependent density functional theory ( TDDFT), respectively.
利用密度泛函理论和含时密度泛函理论，分别计算了这些衍生物的前线分子轨道能级及与SF相关的激发态的能级。 - The effect of the functional monomer on the imprinting efficiency of MIP was known by analyzing interaction energy, Mulliken charges populations and the frontier molecular orbital of their complex. And the results from the theoretical model agreed well with those from experiments.
通过对复合物相互作用能、Mulliken电荷布居、前线轨道的计算，分析了不同功能单体对制备铜离子印迹聚合物的影响，实验表明计算结果与实验结果一致。 - In addition, the frontier molecular orbital analysis reveals the nature of the lowest bright state and the CT state as well as understanding of the hydrogen bonding dynamics.
对前线分子轨道的分析揭示了各电子态的性质，还有利于理解氢键动力学行为。 - According to the cyclic voltammetric curves and absorption spectra band gap, we calculated their frontier molecular orbital, HOMO and LUMO energy level.
根据测得的循环伏安曲线并结合紫外光谱的带隙，计算出它们的前线轨道HOMO和LUMO能级。 - 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。