化学键理论

应用介电描述的复杂晶体化学键理论，给出计算Ni2+和Er3+在固体中的电子云扩大效应的新方法。

The nephelauxetic effects of Ni2 + and Er3 + in solids were systematically calculated by means of a new method based on the dielectric description theory of chemical bond on complex crystals .

根据近代化学键理论对TiC，WC的键合类型进行了理论探讨，提出其键合类型为金属-金属-非金属共同参与的金属键。

According to the modern chemical bonding theory , the theory of the bonding type of TiC and WC has been discussed . It was put forward that their bonding type is metal - bond consisting of metal-metal-nonmetal .

根据化学键理论和非晶态结构的短程有序，设计了非晶态团簇NiP2，Ni2P2，Ni3P2，Ni4P2的四种构型，并用DFT方法对他们的几何构型进行高水平的量子化学计算。

According to chemical bond theory and short_range_ordering in the amorphous alloy , 4 models for non_crystalline cluster NiP 2 , Ni 2P 2 , Ni 3P 2 , Ni 4P 2 have been designed and their geometric models calculated by DFT method .

结果表明：在配位数为4,6,8的配合物中，必须将VSEPR理论和其他化学键理论并用，才能得到准确结果。

Results indicate that the correct molecular configuration of complex can be obtained by VSEPR theory , but for the complex in which the coordination number is 4,6 and 8 by both VSEPR theory and other chemical bond theory .

在化学键理论的基础上，简要地报道了有机概念图的基本原理。

This paper reported the basic principles of organic conceptional diagram on the basis of chemical bonding theory .

利用硬度的化学键理论预测了立方氮化物高压相的硬度，通过与实验值的比较说明了结果的合理性。

The hardness theory was applied to predict the hardness of the cubic nitride compounds . The calculated results are reasonable by comparing with the values from the references .

根据化学键理论，推导出新的键参数函数图，为合金化元素的选择提供了依据。

According to the chemical bond theory , the new function of bond parameters , which provides theoretical basis for the selection of alloying elements , has been derived .

介绍了金属和高分子附着力的定义、测定方法及其附着机理，主要包括机械互锁理论、静电理论、扩散理论、化学键理论、吸附理论及其它理论；

The definition , measurement and mechanism of adhesion between metal and polymer are de - scribed . The adhesion mechanism mainly includes mechanical interlocking , electronic theory , diffusion theory , chemical bonds , adsorption theory and other theories .

结晶生长的化学键合理论

Chemical Bonding Theory of the Crystal Growth

有机金属化合物中二级化学键的理论研究（I）&β－氯乙烯基氯化汞中的共轭键及二级化学键

Theoretical Study on Secondary Bond in Organo-Metallic Compound ( I )── The Conjugated Bond and Secondary Bond in β - Chlorovinyl Mercury Chloride

化学键的密度函数理论

Density Functional Theory of Chemical Bond

从化学亲合力到现代化学键理论

From the chemical affinity to the modern theory of the chemical bond

运用量子化学、晶体场及化学成键理论，深入分析了中间化合物及一氧化钛的相对稳定性。

The relative stabilities of intermediate compounds and titanium monoxide were examined deeply with quantum chemistry , crystal field and chemical bond theory .

晶体中化学键的概念在化学和材料科学中已被广泛应用，特别是Phillips和VanVechten提出的化学键介电理论已应用于二元体系的材料设计。

The concept of chemical bond in crystals has been applied in chemistry and materials science . Especially noteworthy is the dielectric theory of chemical bond developed by Phillips and Van Vechten , which has been applied in the design of binary compounds .