价键

在前面一节，我讨论了价键法&电子配对理论。

In the preceding section we discussed the valence bond ( vb ) or electron-pair theory of bonding .

等电子系列xo3~-及bf3的定量价键阐述。

Quantitative valence bond studies of the isoelectronic series xo_3 ~ - and bf_3 .

H3~+体系基态和电子激发态的价键方法研究

Valence Bond Approach to the Ground and Electronic Excited States of

Ag粒子与Ni包覆Ag粒子熔化特性的价键分析

Covalent bonding analysis on the melting of Ag particle and Ag particle embedded in Ni matrix

价键（VB）理论在经典的共价键理论基础上产生。

Valence-bond theory was formed on the basis of the classical ideas of valence bond .

用余氏金属价键理论计算了Fcc基有序Al－Li金属间化合物的键参量和原子间成键的电荷偏移量。

The bonding parameter and charge deviation of Fcc base ordered Al Li intermetallic compounds have been calculated by using metal valence bond theory .

Al-Li合金时效初期的价键分析

Calculation on valence electronic structures of Al-Li alloy under earlier aging condition

对一些小分子，如FH，CH4等从n个修正价键基出发得到了近似程度较高的ρ1。

For some small molecules , such as FH , CH_4 * . , well approximation are obtained from n modified valence bonds .

采用SAED、XRD、XPS等手段对制备的CNx／TiNy薄膜进行晶体结构和价键结构分析。

The crystal structures and chemical bondings of the CNx / TiNy films are analyzed by the methods of SAED , XRD and XPS .

利用从头计算和Wade规则对幻数团簇的结构和价键进行了分析。

The possible structures of magic cluster ions were studied by ab initio calculation and the Wade 's rule .

Fe-Co合金晶格参量、原子磁矩及比热特性的价键理论分析

Valence bond theory analysis on the lattice parameters , atomic magnetic moments and characters of specific heat in Fe Co alloys

阐述了C60的价键结构、晶体结构和对称性，C60碳原子团簇固体的晶体结构以及布基管与布基球的关系。

The valence bond structure , crystal structure and symmetry of C 60 , the crystal structure of carbon atom cluster and the relation between Bucky Tube and Bucky Ball are discussed .

提出了一种经济实用的价键计算方法VB-MP2方法。

A practical valence bond method , called VB-MP2 , is presented .

LiCoVO4新型陶瓷材料的ChimieDouce法合成及其价键振动研究

Study on chimie-douce-method synthesis and vibration modes of novel ceramic material licovo_4

获得了bcc结构Ta-W，Nb-Mo和Ta-Mo合金中的特征晶体序列的价键结构。

The valence bond structures of and characteristic crystal sequences with bcc structure in Ta-W , Nb-Mo and Ta-Mo system are obtained .

依照价键理论分析可知构成微斜长石和白云母骨架结构的Si-O和Al-O键的化学性质稳定。

The results showed that chemical properties of the Si-O bond and Al-O bond of the skeletal structure of microcline and muscovite were stable relatively .

全片层组织TiAl-Nb合金屈服强度的价键理论计算

Yield Strength Calculation of Fully Lamellar TiAl - Nb Alloys with Valence - Bond Theory

并结合配位场理论和价键理论解释了Cr-Al异金属配合物不稳定的原因。

LFT ( ligand field theory ) and VBT ( valence bond theory ) are applied to elucidate why Cr-Al complexes is not enough stable in solution .

从碳的价键结构、碳纳米管与石墨的渊源关系入手，对碳纳米管的原子结构、Brillouin区的特点，以及金属型或半导体型的条件进行了系统的探讨。

The valence-bond structure of carbon , the atomic structure , the properties of Brillouin zone of the tubes , its relations with the graphene and the conditions of forming the metal or the semiconductor style tubes were explored and described systematically .

XRD、SEM、EPMA测试分析表明铌掺杂增强硅化石墨的机理是：碳化铌相的生成使原材料平直表面界面锯齿化，并平衡晶界附近不饱和价键，降低了晶界能；

The mechanism of intensifying of silicified graphite via Nb doping was based on the XRD , SEM and EPMA analyses . Formation of NbC phase caused straight surface grain boundary structure to form sawtooth and balance non-saturation bonds of grain boundary and reduce grain boundary energy .

采用自然键轨道方法和AIM方法做了电荷计算和Laplacian电子密度分析，结果表明，符合分子内部电荷转移的性质特征，并确定了价键的性质。

The result shows that they have linear equilibrium geometry . Using NBO ( Natural Bond Orbital ) and AIM method , we have calculated the charge distribution which confirmed the characteristic of charge transfer , and the Laplacian charge density given by AIM affirmed the chemical bond character .

实验结果表明：偶联剂与HMX间的界面作用的实质是氢键等次价键力，ESCA分析结果与偶联剂在固体推进剂中的使用效果有较好的对应关系。

The results showed the interface interaction of coupling agents and HMX may be hydrogen bond essentially . The analytical resits of ESCA was in good correlation with the performance of solid propellants containing the Coupling agents .

运用共振价键概念和Schwinger-Boson平均场近似，研究了二维正方格子上的各向异性Heisenberg反铁磁性。

Using the Resonant Valence Bond ( RVB ) concept and the Schwinger-Boson Mean Field approximation , this paper investigates a two dimensional ( square lattice ) anisotropic Heisenberg antiferromagnet .

在110℃以下，几乎为零的铟原子的粘着系数是由于4×1-In结构的原子排列使表面呈现价键饱和状态所致；

At temperatures below 110 ℃, the sticking coefficient for In atoms is close to zero due to saturation of valence bonds resulting from the arrangement of In atoms in the 4 × 1-In overlayer .

接触角测量仪测量了沉积在玻璃基底上的F-DLC薄膜的接触角，采用傅里叶红外分析了薄膜价键结构，原子力显微镜分析了薄膜表面粗糙度；

The contact angles of the F-DLC films deposited on glass substrates with water , the bond structure and the roughness of the films were investigated by surface tension measure apparatus , FTIR , and atomic force microscopy , respectively .

由于固体中多原子相互作用势能函数的建立和原子状态构造原则的提出，Pauling的金属价键理论已发展到一个定量的精确化的水平。

It has been pointed out that Pauling 's valence bond theory of metals has been developed to a quantitative and accurate level due to the establishment of a new potential function with many atom interactions and advance of principles of construction for atomic states in solids .

在超出平均场的理论框架下，计算了共振价键态的转变温度T（RVB）随掺杂浓度的变化，结果表明在定性讨论范围内高阶修正并不重要。

The resonating valence bond transition temperature T_ ( RVB ) as a function of doping δ is calculated by going beyond the mean-field approximation . The results show that the higher order corrections are unimportant for discussing the change of T_ ( RVB ) with doping δ .

团簇的第一原理分子动力学计算研究：价键优选法

First-principle molecular dynamics study of clusters : optimum valence bond scheme

价键方法中的非活性轨道优化新算法

A new algorithm for inactive orbital optimization in valence bond theory

价键理论的不变式方法的新算法

A New Algorithm for the Permanent Approach to Valence Bond Theory