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The generalized relationship which correlates the geminal coupling constants with the hybrid orbitals, net atomic charges, bond lengths and bond angles had been employed to obtain one concrete relationship for calculation of the geminal coupling constants 2JCaCbH in aromatic systems.

在前文工作的基础上，本文结合MNDO分子轨道方法和最大键级杂化轨道方法研究得到了计算苯及其取代物中孪位偶合常数2JCCH的多元级性关系式。

Molecular geometry optimization and electrochemistry suggested that the energies of the frontier orbitals and electron densities of C1 and C2 could be correlated to the position of benzophenone substitution as well.

分子结构优化与电化学的研究表明，两个分子的电子密度分布与前线轨道能量亦与二苯甲酮取代位置表现出一定的相关性。

Deuterons embedded in palladium could settle at points and in channels within the metal's electron orbitals which substantially increase the likelihood of deuteron collisions.

氘核被埋置在钯里能安定在点和在渠道里在极大地增加氘核碰撞可能的金属的电子轨道之内。V.A。

The results show that the influences of the central atoms on electron cloud, electrostatic potential, total density of states are not clear. But the central atom can affect the components of the frontier orbitals HOMO and LUMO.

结果表明，中心原子对Keggin结构杂多阴离子的电子云、静电势、总态密度的分布影响不明显；但中心原子不同，前线轨道HOMO， LUMO的组成有一定差异。

This electron pair occurs one of several equivalent hybrid orbitals on the metal.

电子对占据了金属离子的某个杂化轨道。

In Chapter 4,the site-symmetry projector is constructed to produce thecomplete symmetry-adapted orbitals.Based on this,we deduce the energy equationcontaining all the interactions of〓orbitals,the H〓ckel model secular equation,andthe energy expression containing the second neighbor hopping.Also we discuss theeffect of the second neighbor hopping on the electronic structures and properties offullerenes.

第四章阐述与位置对称性有关的投影算子的构造及其在处理富勒烯的π电子结构中的应用，导出了π轨道的所有相互作用都包括在内的能量本征方程，一极近似下的久期方程，和二级近似（考虑π轨道的次邻接相互作用）下的能量表达式，并且一般性地讨论了次邻接相互作用在富勒烯的电子结构和性质中的作用。

In this paper, we had developed a set of new procedures for constructing a set of orbitals with thoroughly separated π and σ orbitals, highly localized, symmetrical, orthonormalized and have correct electron occupancies to the rigid molecules with C〓 symmetry.

在本文中，我们为具有C〓对称性的刚性桥分子建立高度定域的、正交归一的、对称的键轨道基组提供了全新的方法，并且每个轨道具有正确的电子占据数。

According to molecular orbital theory, the main bonding orbitals of 3d transitionmetal monoxides MO are 9σ, 1δand 4πmolecular orbitals.

过渡金属氧化物与稀有气体原子间除了静电相互作用以外，通常还包含路易斯酸碱相互作用，即稀有气体原子作为路易斯碱可以提供电子给金属氧化物中基于金属中心的空的或部分占据的分子轨道。

In addition,the interaction between the 4d orbitals of the Cd~(2+) ion and the 4f orbitals of the Ln~(3+) ion causes the intramolecular levels to be adjusted,which causes the emission bands to present shifts,broad and splittings.

而且由于Cd~(2+)的4d轨道和Ln~(3+)的4f轨道相互作用，使体系内部的能级发生调节，最终使发射谱带产生明显的位移、加宽或劈裂。

Because the rate of ET and HT reactions is determined by the coupling term J, and in long range ET and HT systems the degeneracy of the π orbitals of donor and acceptor is lifted through mixing with the bridge orbitals of appropriate symmetry by an amount △E. Because the △E splittings are proportional to electronic coupling, so we can use the static quantity △E to exploring the dynamic quantity J, and to make a detailed study on the microscopic influence of coupling mechanism in ET and HT process.

由于电子转移和空穴转移反应速率的大小决定于反应的耦合因子，在长程电子转移和空穴转移体系中，给体和受体的简并π轨道由于与饱和桥之间的TB作用而产生一定的分裂能，此分裂能又与耦合因子的数值成正比，因此，我们可以用静态的分裂能数值间接地表征动态的耦合因子，从而详细研究电子转移和空穴转移过程中耦合机理的微观影响因素。

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