查询词典 orbital electron

An electron-rich acetylide ligand would render the metal center more electron-rich and hence raise the dπ orbital energy, leading to decrease energy of the MLCT excited state.

证明通过改变乙炔基配体取代基的电子效应，能够调节最低激发态MLCT态的能量。

Koopmans theorem is an approximation in molecular orbital theory , such as density functional theory , or Hartree-Fock theory, in which the first ionization energy of a molecule is equal to the energy of the highest occupied molecular orbital, and the electron affinity is the negative of the energy of the lowest unoccupied, i.e.

如同密度泛函理论或者Hartree－Fock理论，分子轨道理论中常用到的Koopmans 定理也是一种近似。

The empty p orbital and the occupied σorbital by a lone electron pair of carbene point towards H atom and C atom of the C—H bond respectively.

卡宾空的p轨道和占有一对孤电子的σ轨道分别指向C—H键的H原子和C原子。

The inner quantum orbital momentum of electron and the relative quantum distance between atomic nucleus and electron all relate to the quantum state of the atomic system.

证明氢原子系统的量子能量、系统内部电子的量子轨道动量及原子核和电子的量子相对距离均与原子系统所处的量子状态有关。

The exact effective nuclear charge numbers have been defined andcalculated with the mean radius of the initial orbital of the active electron toconsider the combined -effects of relativity and screening in an actualtranstition calculation . The electron impact ionisation cross sections and thecorresponding ionisation rate coefficients of Li like ions 〓、〓、〓、〓and〓 have been calculated by using our calculated effective nuclearcharge numbers.

我们考虑并修正了原始理论中对屏蔽常数物理意义的不正确定义和算法，更精确考虑了其它电子对被电离电子的屏蔽效应以及相对论收缩对有效核电荷数的影响，得到了更可靠的有效核电荷数，并给出了更好的电离截面结果。

Preferential oxidation of Ti on NiTi alloy surface has been observed and was consistent with the experimental result and the free energy of formation A G?(298K) of NiO, TiO, TiO2. Mulliken population and the partial density of state analysis showed that the interaction between Ti and O atoms was mainly donated by O 2p and Ti 4s orbital and O 2p and Ti 3d, 4s, 4p hybridization orbital. The electron structure in NiTi bulk material was not altered during 62 molecule adsorption process and the surface passivation oxide formation.

进一步对钛与氧之间相互作用本质的研究表明，O 2p轨道和Ti 4s轨道以及O 2p轨道和Ti 3d 4s 4p杂化轨道间的相互作用是NiTi合金表面氧分子吸附的驱动力，在此过程中，NiTi合金的体相结构没有发生变化，从而保证了其一系列力学性能和形状记忆特性在表面氧化后不发生明显的变化，使表面改性的工作可以安全、可靠的完成而不影响其植入人体后发挥正常的生理功能。

Mulliken population and the partial density of state analysis showed that the interaction between Ti and O atoms was mainly donated by O 2p and Ti 4s orbital and O 2p and Ti 3d, 4s, 4p hybridization orbital. The electron structure in NiTi bulk material was not altered during O〓 molecule adsorption process and the surface passivation oxide formation. Thus the mechanical properties and shape memory effect would not change after NiTi alloy surface oxidation. Stable microstructure demonstrates reliability of implant material.

进一步对钛与氧之间相互作用本质的研究表明，O 2p轨道和Ti 4s轨道以及O 2p轨道和Ti 3d 4s 4p杂化轨道间的相互作用是NiTi合金表面氧分子吸附的驱动力，在此过程中，NiTi合金的体相结构没有发生变化，从而保证了其一系列力学性能和形状记忆特性在表面氧化后不发生明显的变化，使表面改性的工作可以安全、可靠的完成而不影响其植入人体后发挥正常的生理功能。

One of the opinions was to reason that the electron configuration of NO molecule is the same as that of Ol molecule based on the fact that NO is isoelectronic with O2+. In the present paper, we suggest, according to ah initio calculation results in combination with UPS, an ordering of the NO molecule orbital, i. e. 5σ being a weak bonding orbital and lying slightly higher in energy than 1π, corresponding to the case of N2 molecule. The...

本文用NO和O_2~从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道，5σ的轨道能稍高于1π轨道能，也就是说NO的能级次序是与N_2分子相同的；NO与O_2~+虽是等电子体，但是能级次序并不相同，因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。

When N=6, the electron transfer was similar to the case of N = 4, but inner layer electronic local was weakened so that parts of electrons in S layer was excited into P electrons, increasing axial electron mobility, meanwhile more performances of sp2 hybrid orbital formation were completed.

在N=6的图中，电子转移情况类似N=4的情况，但内层电子局域性有所减弱，导致部分s电子被激发成p电子，增大轴向电子流动性，同时可表现更多的sp2杂化轨道的形成。

Since the contribution of the spin-orbital coupling interaction of the ligand to optical and electron paramagnetic resonance spectra can not be neglected, the optical and EPR spectra g factors g‖、g⊥ and hyperfine structure constant A‖、A⊥ of LiHSO4:VO2+ crystal are calculated from the high-order perturbation formulas on the basis of double-spin-orbital coupling model and crystal-field theory for 3d1 ion in tetragonal symmetry.

考虑到配体离子的自旋－轨道耦合作用对光谱和电子顺磁共振谱的贡献不可忽略，采用3d1离子在四角对称下基于双自旋－轨道耦合模型的高阶微扰公式和晶场理论公式，理论计算了LiHSO4：VO2+晶体的光谱和电子顺磁共振参量g因子g‖、g⊥和超精细结构常数A‖、A⊥。

As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.

每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。

Maybe they'll disappear into a pothole.

也许他们将在壶穴里消失