The LUMO electron density geometry distribution of N-TPA1 is located on the cyanoacrylic group which favour electron injection, but for N-TPA2 it is mainly concentrated on the rhodanine framework, and resulting in the position of LUMO isolated from the -COOH anchoring group due to the presence of the -CH_2- group.
由于罗丹宁乙酸基团的羰基与五元环构架间隔一个亚甲基，使得LUMO电子分布距离吸附基团远，阻碍电子经由羰基注入TiO_2导带，这是N-TPA2的敏化电池效率比N-TPA1低的原因之一。
Polymer light-emitting electrochemical cell is composed of a conjugated polymer/polymer electrolyte blend film sandwiched between an ITO anode and an Al cathode.
简要介绍本研究组 1997年以来在聚合物发光电化学池研究中取得的一些成果，包括发光聚合物的电化学性质及其HOMO和LUMO能级的电化学测量，LECp i n结的交流阻抗分析，双功能嵌段共聚物LEC，以及咪唑盐离子液体掺杂的室温准冷冻p i n结LEC等
Based onlowest-energy geometries present by us, we further investigate electronic structureof gold clusters. Odd-even oscillation effect occurs in the second difference of binding energy, Fermi energy and HOMO-LUMO gap, which are consist in resultsreported by others.
对结合能及其二阶差分、费米能级、能隙的研究发现，在金团簇中存在明显的奇偶谐振效应，这与实验数据和别的理论计算结果符合得很好。
Odd-even oscillation effect occurs in thesecond difference of binding energy, Fermi energy and HOMO-LUMO gap. Thestabilization of even number clusters is superior to that of odd number clusters, asis due to that in even number gold clusters the values difference of binding energyand HOMO-LUMO Gap are large than those in the odd number clusters.
结合能、二阶差分、费米能级及能隙表现出明显的奇偶谐振效应，这可以用电子配对来解释：偶数个金原子的团簇拥有偶数个价电子，这偶数个价电子刚好两两配对排列在相应的分子轨道上，一个自旋向上，一个向下，其电子壳层相对封闭，故而较为稳定。
At last, HF/4-31G means was used to calculate the model molecules of the 4 complexes, the calculated results revealed the relationships between the bioactivity of Huperzine A analogues and the Mullicken Bonding Populations, Lowest Unoccupied Molecular Orbital energies of HupA analogues.
四个复合物模型分子的量子化学研究结果揭示了化合物的生物活性与复合物中化合物和酶之间的Mullicken键级、活性状态化合物的LUMO轨道能量等量子化学参数之间的联系，初步指出了阳离子-π作用的重要性。
The results, with increasing the electric field, show that the molecular geometry is strongly dependent on the field strength. Besides, bond length and dipole moment are increasing. HOMO energy level and LUMO energy level are decreasing and the energy gaps are increasing. The external electric field has effect on the position of infrared spectrum and oscillator strengths.
结果表明，随着电场的增加，分子结构与外电场有着强烈的依赖关系，基态键长和分子偶极矩随电场增加而增大；EH和EL始终是减小的，能隙是增大的；外电场对GaN分子的红外振动光谱的位置和振子强度均有较大影响。
The results, with increasing the electric field, show that the molecular geometry is strongly dependent on the field strength. Besides, bond length and dipole moment are increasing. HOMO energy level and LUMO energy level are decreasing. The energy gaps are proved firstly increasing, then decreasing.
结果表明，随着电场的增加，分子结构与外电场有着强烈的依赖关系，基态键长和分子偶极矩随电场增加而增大；HOMO能级和LUMO能级始终是减小的，能隙先增大后减小，在电场为
We further analyze the electronic transport spectra and the molecular orbits, and find that the LUMO+2 orbital 15 delocalized all over the extended molecule and provides a good channel for the electronic transport.
通过进一步分析电子输运谱图和分子轨道得知，该类分子的LUMO+2轨道具有较好的扩展性，为电子输运提供了良好的输运通道。
The valence and total DOS are in good agreement with experimental PES and STS respectively. A small energy shift of LUMO states of C〓 can be observed in the curve of valence DOS due to the effect of charge transfer.
从Si衬底转移小量的电子导致C〓的LUMO态密度的峰位向费米能级处有一个小的挪动，吸附分子与衬底间的相互作用使态密度的峰宽增大。
Dimethylamine will enhance aggregation of a dye on TiO_2 surface. Density functional theorycalculations are performed for geometry optimization.
对染料结构的密度泛函理论计算证明了N-TPA1的LUMO电子集中在氰基乙酸基团上，N-TPA2的LUMO电子集中在罗丹宁构架内。
The influence of position of the substitution, strength and number of donors and acceptors, and their coplanarity and asymmetry is discussed. The results indicate that the molecules may have larger first hyperpolarizabilities when the molecules have stronger and more donors and acceptors, large asymmetry of HOMO and LUMO, better coplanarity and higher accentricity. This work attemps at finding out the relationship between the structure and the property, thus providing theoretical basis for designing nonlinear optical molecules.
进一步研究体系中取代基的位置，给体与受体的数量和得失电子的能力，分子的共面性和对称性对分子第一超极化率的影响，结果表明，有机分子拥有更多数量与更强得失电子能力的给体和受体，最高占据分子轨道和最低未占据分子轨道空间分布的不对称，具有较高的原子共面性和较低的分子中心对称性，都能显著增加
The results indicate that the type and number of the substituents affect the toxicity of these compounds directly. A nitro group substitution increases the toxicity of the compounds, and on the contrary, an amido group substitution decreases their toxicity. For multi-nitrobenzenes, the toxicity of the o - or p -substituted nitrobenzene is bigger than that of the m -substituted one.
苯环上取代基的类型、数目和取代位置直接影响到标题化合物的毒性大小，强吸电子基如硝基会降低 Q -NO2和 E LUMO大小，使化合物毒性增强，且邻对位硝基取代的毒性高于间位取代；相反，给电子基团氨基的存在则会使化合物的毒性降低。
In another set, the cluster structures are abstracted from the results with the periodic supercell models, in which the surface atoms are allowed to relax. The molecular orbital patterns of the LUMO and HOMO are drawn and compared.
我们为此对比了两组计算结果：一组将基底的结构固定为体相结构，另一组则考虑了基底结构的驰豫和交换相关能近似对基底结构的影响。
The second-order energy differences and HOMO-LUMO gap provide a clear explanation of the abundance peaks and odd-even staggering observed recently in photofragmentation experiments.
二阶能量差和能隙随尺寸呈奇偶振荡与实验观察到的团簇稳定性随尺寸的振荡符合。
The results show that the transition between HOMO and LUMO in the three compounds is the electronic transformation from C1, C2, C3 and C4 to hetero-atoms (N atom in pyrrole, O atom in furan and S atom in thiofuran).
结果表明，这三种五元化合物HOMO到LUMO的跃迁是电子从C1、C2、C3和以转移到杂原子（毗咯中的N原子，呋喃中的O原子和噻吩中的S原子）上，并在6-31G水平上用单激发组态相互作用方法分别计算了三种物质的荧光光谱，所得计算结果与实验值基本符合。
The introduction of methoxyphenyl or fluorenyl endows significantly enhanced electron-accepting capability, and the LUMO energy level decreases from-3.50 eV of 1a to-...
同时，大尺寸芳香取代基的引入有效抑制了由于分子聚集而引起的荧光淬灭，使三亚吡嗪化合物的荧光量子效率从化合物1a的0.23提高到化合物1b的0.81和化合物1c的0.87。
Hexaazatriphenylene derivatives were designed and synthesized by introducing methoxyphenyl or fluorenyl peripheral aryl substituents, and the effect of these aromatic substituents on their optical properties and bandgap were characterized by means of UV-Vis absorption spectroscopy, fluorescence spectroscopy and electrochemical cyclic voltammogram.
结果发现，芴和甲氧基苯芳香基团的引入使三亚吡嗪化合物的接收电子能力显著提高，LUMO能级从化合物1a的-3.50 eV降低到化合物1b的-3.68 eV和化合物1c的-3.66 eV，并伴随着吸收光谱和荧光光谱的显著红移，最大吸收和发射峰从化合物1a的413和432 nm红移到化合物1b的460和543 nm以及化合物1c的479和552 nm。
The cata-lytic activity of the acid is due to the lowering of the LUMO energy of the acid-olefinecomplex.
反应的邻、对位的选择性主要由烯酸络合物和苯酚的前沿轨道的相互作用微扰能所决定。
This seems reasonable, for the bases have different HOMO–LUMO gaps, which in principle should lead to different conductivities.
这似乎是合理的，因为基地有不同的HOMO - LUMO轨道的差距，在原则应导致不同的电导率。
Based on DOS, the contribution to HOMO and LUMO is mainly from 4d electrons, not from 5s electrons.
基于DOS，我们看到，对HOMO和LUMO的贡献主要来自4d电子，而不是5s电子。