查询词典 orbitals

With the main quantum number under 9,it is supposed to display graphic and animation of Matlab,about the structures of hydrogen-like atomic orbitals,hybrid orbitals,molecular orbitals,corresponding with all wave functions,probability distribution,and so on.

原子和分子结构的可视化，是理论分析和教学的重要手段，生动地表现原子和分子的结构有利于提高学生的学习兴趣及教学效果，同时辅助化学研究。随着计算机技术的发展，不断有新的原子和分子结构的可视化软件被开发和应用。

In the 2a1 state of Ga3P2 ,the singly-occupied 5a1 orbital is made of Ga1....................on the other hand ,the 2b1 HOMO of the 2B1 state of the edge-capped tetrahedron consists of P1............................,where the P orbitals and Ga orbital make a significantly enhanced contribution .thus , while Ga orbitals make significant contributions to the 1A1 state with the distorted trigonal bipyramidal structure ,the P orbitals contribute significantly to the open shell MOs of the two structures.

另一方面在Ga3P2 2a1状态，被唯一占领的5a1轨道由Ga1做成。。。。。。。。。。。。。。。。。。。。，边缘加盖的四面体的2B1状态的2b1拉人包括P1 。。。。。。。。。。。。。。。。。。。。。。。。。。。。， P轨道和Ga轨道做显著改进的贡献。thus，而Ga轨道做对1A1状态的重大摊缴与被变形的三角bipyramidal结构的地方， P轨道对二个结构的开放壳MOs极大贡献。

Both of these two methods have to introduced self-consistent field calculation, smoothened Slater type orbitals and Gauss type orbitals instead of precious hydrogen like atomic orbitals are commonly used as the basis sets.

这两种方法都采用自洽场的计算方法，计算过程中都采用光滑化的Slater型轨道或Gauss型轨道代替精确的类氢原子轨道作为基函数。

Because of the interaction of orbitals the calculated delocalization energy is different if the order in which the orbitals are deleted is different.

由于轨道之间的相互作用，使离域能的计算与轨道剔除的次序有关。

For example, for diatomic molecule the two molecular orbitals are combined by two atomic orbitals.

以双原子分子为例，两个原子轨道可以组成两个分子轨道。

In the case of Ga2P3 the 1a2 HOMO is made of Ga1............................,the gallium orbitals making larger contribution compared to the P orbitals..

在Ga2P3情况下1a 2拉人由Ga1做成。。。。。。。。。。。。。。。。。。。。。。。。。。。。，做更大的贡献的镓轨道与P轨道比较。

The method of self-consistent field of the intermediate neglect of differential overlaphas been used in the calculations of the binuclear cluster, trinuclear unit of hexanuclear clusterand octanuclear clusters. The results are described as follows: The high-lying MO's of thetrinunclear and binuclear cluster are mostly composed of d-orbitals of the metal cores, and areconsidered as M-M bonding orbitals.

应用INDO／S方法对二核簇合物、六核簇合物中的三核片断和八核簇合物进行了计算，结果表明，二核簇合物与三核簇合物的前线占有轨道主要是由金属簇芯的d轨道组成，是M-M成键轨道。

The results show that the sturcture of each of Tin clusters is obtained by capping one Ti atom to the Tin-1. The Natural bond orbital analysis show that the 4s , 4p, 4d orbitals hybridizes with 3d orbital, and about one electron transfer from 4s orbital to 3d orbital. Moreover, the electrons also transfer between different atom. The results also indicate that the average bond length of clusters were determined by the 4d and 3d orbitals except Ti7. But for Ti7, the average bond length only depend on 3d orbital.

研究结果表明： Tin(n=2~7)团簇都依带帽的形式在前一个团簇的结构基础上加一个原子变化而来；通过自然轨道分析发现，团簇原子的轨道存在sp-d杂化，有大约一个电子从4s转移到了3d，原子之间亦存在电子转移，而且除Ti7外，团簇键长由最外层4d轨道电子和3d轨道共同决定，在Ti7中，团簇键长由3d轨道决定。

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。

There are different types of personal loans available.

有许多不同类型的个人贷款优惠。

The above mentioned teaching model of spiral rising can be used to avoid rigidness in teaching.

上述螺旋式上升的教学模式，可以避免教学形成模式後的僵化现象。