采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率进行了计算。
The first hyperpolarizability is studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method.
本文对四种极化率模型进行了比较研究。
The comparison of four polarization ratio models is carried out.
利用非简谐振子模型计算了三阶非线性极化率。
Finally the universal formula of higher order nonlinear polarizability has been given.
计算表明分子1具有较大的二阶非线性极化率。
The calculated results indicate that molecule 1 has higher second-order nonlinear optical polarizability.
利用非简谐振子模型计算了三阶非线性极化率。
Starting from the nonlinear resonance pattern, we calculated third order polarizability, and gave the principle of the calculation.
推导了二阶极化率的表达式，并进行了数值计算。
The expressions for calculating second order susceptibility are deduced, and the numerical calculation is performed.
氟原子极化率低。
在矿体上方呈现高极化率、高磁、低电阻率异常。
High polarizability, high magnetics and low resistivity are displayed above the ore b...
膜层的非线性极化率的改变可用原子基团和价键理论解释。
Changes of the nonlinear polarizability of the molecular layers can be explained by using the theory of atom-radical and valence bond.
计算表明分子1具有与分子2几乎相等的二阶非线性极化率。
The calculated results indicate that molecule 1 possesses second-order nonlinear optical polarizability comparable to that of molecule 2.
本文改进了半导体两带模型，计算了窄禁带半导体的非线性极化率。
The two-band model is improved and the nonlinear susceptibility of narrow gap semiconductors are calculated in this paper.
通过测量后向反射波与入射波的强度比，可以确定介质的三阶极化率。
Third-order susceptibility has been determined by the ratio of the input probing beam in tensity to the backward wave intensity in four-wave mixing.
结果表明该体系具有较低的析氯电位、极化率，但强化寿命不合要求。
It is found that the system has low chlorine evolution potential and polarizability, but undesirable fortified life.
综述了有机分子三阶非线性极化率的计算方法和实验测量原理与技术。
The third-order nonlinear optical response in organic molecules and its theoretical calculation methods and experimental measuring techniques are reviewed.
半金属材料的一个重要特征为具有高达100%的传导电子自旋极化率。
The main feature of half_metallic materials is its high spin polarization up to 100%.
目前已被广泛用来计算原子和分子的极化率、磁化率、总能量、键能等。
Now, it has been applied to calculating atomic and molecular polarization rate, susceptibility, total energy, bond energy etc.
在此基础上用TDHF方法计算了分子的线性极化率、一阶和二阶超极化率。
The linear polarizabilities, the first-and second-order hyperpolarizabilities of these squaraines were calculated using TDHF method.
用ZINDOSOS方法对分子的电子光谱，三阶非线性极化率进行了计算。
The electronic spectrum and the third order nonlinear polarizability of this supramolecule were examined by ZINDO SOS method.
早期的研究表明，材料的电子极化率与组成材料的原子的元素电负性密切相关。
It is indicated that electronic polarizability is related closely to element electronegativity of atoms composing of materials in early research.
在极化率正演计算和电阻率反演成像中，偏导数矩阵的计算是比较关键的问题。
The calculation of the partial derivatives is important in modeling IP and inversion resistivity.
本文提出单位体积极化率的概念，并用它作为非极性气体在水中溶解性大小的判据。
The concept of unit volume polarizability is suggested in this paper, it is regarded as a criterion for the solubility magnitude of nonpolar gas in the water.
其中的一部分电子穿过DNA“森林”后，注入一个可以测量其自旋极化率的仪器中。
Some of these electrons travel through the DNA forest and are fed into a device that measures their spin polarization .
文中解析地导出此情况下等离子体介质的三阶非线性极化率，并讨论其位相匹配条件。
The third-order nonlinear susceptibilities of the plasma are derived analytically and the condition to satisfy the phase matching is discussed.
本文主要对我们原先提出的二次极化率矢量模型在金属有机配合物中的适用性进行探讨。
This paper explores the suitability of second-order polarizability vector model, which was proposed by us, for the organometallic complexes.
激电异常表现出高极化率低电阻率的电性特征，与矿区铜矿（体）石具有相同的电性特征。
The induced polarization anomaly is character of high in chargeability and low in electrical resistivity which is consistent with the electrical property of copper ore-body.
双光子共振增强了碱金属原子的非线性极化率，可以观测到多种非线性光学过程产生的非线性光谱。
The nonlinear spectroscopy created by many kind of optical processes are observed while two-photon resonance enhanced the atomic nonlinear susceptibility.
双光子共振增强了碱金属原子的非线性极化率，可以观测到多种非线性光学过程产生的非线性光谱。
The nonlinear spectroscopy created by many kind of optical processes are observed while two-photon resonance enhanced the atomic nonlinear susceptibility.
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