关于电子激发态的计算，一直是理论化学的挑战。
The calculation of the electronically excited state is still a challenge in theoretical chemistry.
由于二萘嵌苯的电子激发态与半导体导带能级间的强电子转移耦合，这一控制任务较电子激发态为目标态而言，更适合于实验研究。
Because of the strong coupling of the excited perylene state to the band continuum of TiO_2 this control task seems more appropriate for a study in the experiment.
比如苯环，也就是最低电子态，远低于第一激发态。
If you have benzene, for example, the lowest electronic state, is quite far below the first excited state.
“正因为如此，在弛豫期间激发态间电子相干的传递通常是忽略不计的，”Engel解释道。
“For this reason, the transfer of electronic coherence between excitons during relaxation has usually been ignored,” Engel said.
通过紫外线光电子光谱和光学吸收的测量，研究人员测定了纳米晶体中电子的最低激发态能级。
By using UV photoelectron spectroscopy and optical absorption measurements, the researchers determined the energy of the lowest excited electronic states in the nanocrystals.
在创立能量自洽法的基础上提出了一种新的双原子分子解析势能函数—ECM势，并将其运用到一些双原子分子的电子基态和激发态。
Then, a new analytical potential energy function of diatomic molecule is proposed based on the ECM and applied to some electronic ground states and excited states of diatomic molecules.
电子碰撞过程可将靶原子或离子激发至无数的束缚态、自电离态和对应的连续态，多通道量子数亏损理论能够统一地处理这些激发态。
The target atom or ion may be excited to infinite bound states, auto-ionizing states and adjoint continuum states which can be treated in an unified manner by Multichannel Quantum Defect Theory.
电子在激发态轨道上只能逗留很短的时间。
An electron moving in an excited orbit stays there only for a very short time.
在PM3/CIS水平上计算了它们的电子光谱，得到了由基态到各激发态的垂直跃迁能和相应的振子强度。
At PM3/CIS level, the vertical excitation spectra were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained.
讨论了复合速率系数随电子温度，原子序数，复合类型以及双激发态中俘获电子的主量子数的变化关系。
The variation of state to state DR rate coefficients with the electronic temperature, DR type, and the principal quantum number of intermediate resonance states is discussed.
应用原子激发态中一个电子所受到的作用势，借助电子运动的经典转折点，定义原子激发态的边界半径。
The boundary radii of excited atoms are defined by the classical turning point of the electron moving in an atom.
用激发态相关基函数理论，计算了电子-电子相互作用对导电聚合物能带宽度的影响。
By using the electron correlated basis function of excited state, we calculate the effect of electron interaction on the bandwidth of conductive polymers.
采用CIS方法研究体系的激发态情况，发现给体的给电子能力和分子平面性共同决定激发能的大小。
The excited states were also investigated by using CIS method, the transition energy was determined by the ability of donor giving electrons and the molecular plain.
压力实验结果还表明大量子点的第一激发态发光峰来源于电子的第一激发态到空穴的第一激发态的跃迁。
The pressure experiments suggest that the excited state emissions originate from the optical transitions between the first excited electron states and the first excited hole states.
本文从分波分析入手，研究了氦原子诸双激发态内电子间的角关联，进而显示了这些态的几何特征。找出了K—量子数不同的态在分波结构上的差异，从而为K—分类规则提供了可靠的物理依据。
Electron-electron correlation in the doubly excited states of the helium atom has been investigated by partial wave analysis, thereby the geometric character of relevant states has been revealed.
结合循环伏安曲线图及五甲川菁的光吸收阈值，初步确定五甲川菁染料电子基态和激发态能级位置。
The ground state level and the excited state level of the dye were determined by using the cyclic voltammetry and the optical absorption spectroscopy.
研究了磁场下量子点中二电子系统的低激发态能谱，考察了电子-声子相互作用对能谱的影响。
The low-lying spectra of a quantum dot, where the two electrons interact with each other under a magnetic field, and the effect of electron-phonon interactions to the spectra are discussed.
用B3LYP方法计算了分子的电子性质，用TD-B3LYP方法计算了单重激发态和三重激发态能量。
The electronic properties of the molecule are calculated using the B3LYP functional while excited singlet and triplet states are examined using TD-B3LYP.
光敏染料吸收光能并且将激发态电子注入半导体导带中，从而实现光伏转换，是染料敏化太阳电池中的重要组成部分。
The sensitizer, which captures the sunlight and transfer electron from its oxidation state to the conduction band of anode, is a crucial segment in DSSCs.
氦原子双激发态是理解原子中电子关联的典型基本态。
Helium doubly excited states is the prototype systeam for the study of electron correlation.
本文计算了高分子中电子-声子相互作用所引起的激发阻尼，它随激发态而变化。
The damping of excited states that we depict in this paper due to electron-phonon interaction of polymer varies with the excited states.
因此，发生第一激发态跃迁时，将发生分子间电子转移，从而引起荧光猝灭效应。
It suggests that intermolecular electron transfer occurs during the transition of the first excited state, which results in the fluorescence quenching effect.
与氰基丙烯酸基相比，（联）绕丹宁乙酸基团作为电子受体更能降低染料的LUMO能级，从而使得激发态染料分子的电子注入驱动力变弱。
Compared to cyanoacrylic acid group, the(co) rhodanine acetic can also shift LUMO of dye positively and reduce the force of electron injection into conduction band of TiO2.
与氰基丙烯酸基相比，（联）绕丹宁乙酸基团作为电子受体更能降低染料的LUMO能级，从而使得激发态染料分子的电子注入驱动力变弱。
Compared to cyanoacrylic acid group, the(co) rhodanine acetic can also shift LUMO of dye positively and reduce the force of electron injection into conduction band of TiO2.
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