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The geometries,electronic structures,polarizabilities and hyperpolarizabilities,as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory and time-dependent DFT.

运用密度泛函理论和含时密度泛函理论研究了两种含二-二甲基芴氨基苯并呋喃基团的有机染料敏化剂的几何结构、电子结构、极化率和超极化率以及紫外可见谱。

The induced polarization decay curve contains more information than the polarizability. It relates to the pore structure, permeability, formation water resistivity and shality.

激发极化衰减谱比极化率具有更为丰富的储层信息,与地层的孔隙结构、渗透率、地层水电阻率以及泥质含量密切相关。

The polarizabilities and hyperpolarizabilities of the most stable isomer are also analyzed.

并且讨论了最稳定结构的极化率和超极化率

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5, 6, 7顶点双取代碳硼烷桥连分子受推拉电子基的影响,5, 6, 7顶点碳硼烷的构型发生一定变化,碳硼烷中两个C原子间的距离变长;同时碳硼烷中两个C原子取代位置的不同,影响了分子的稳定性和极化率,取代基团与碳硼烷中成键数较低的C原子相连的异构体,稳定性较好且具有大的极化率; 5,6,7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移,在电荷转移过程中偶极矩变化较大的体系,其二阶NLO系数也较大。

The dissertation is devoted to the study of polarizability of niobium cluster and hyperpolarizability of organic molecular-C50Cl10 from first principle.

本论文的主要内容是通过第一原理来研究铌团簇的极化率和有机分子C_(50)Cl_(10)的高阶极化率

The effects of the different substituent groups R on the system conformation, polarizability and the second hyperpolarizability are also different.

不同的取代基R,对体系的构型、极化率和二阶超极化率的影响也不同。

The conventional calculation models of electron displacement polarizability are summarized and their limitations are revealed.

分析了经典的电子位移极化率的计算模型,指出了这些经典模型在计算非对称双原子分子模型时存在局限性,提出了一种针对非对称双原子分子的电子位移极化率的计算模型。

Its static polarizability aand second-order hyperpolarizability γ are calculated by the use of a finite field approach.

通过有限场方法,我们计算了该分子的静极化率α和二阶高阶极化率γ。

In this paper,by analyzing mathematically starting from physical concept,the relation between intensity of secondary nonlinear polarization and optico-electric field strength is presented under the condition of kleinman symmetrization,and the equation of amplitude coupling is deducted.

安徽大学物理系;四川激光,,编辑部邮箱 1983年 02期二次非线性;总电场;非线性极化率;极化场;振幅;耦合方程;极化强度;从物理概念出发,通过数学解析,在Kleinman对称性条件下,给出二次非线性极化强度与光电场强的关系,并推导出振幅耦合方程。

Spin injection make the spin density of the polarons different at the different position in the organic semiconductor.

计算结果表明,极化子电导的自旋相关性是自旋注入引起的,和电流的自旋极化率密切相关;在自旋注入发生后,有机半导体内不同位置上极化子自旋态密度不同,由此产生的极化子电导也不相同,极化子电导是位置的函数。

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