键级

研究结果表明：两者结构中Al的键级和Al&O键共价键级大致相同。

The results show : their bond order of Al and covalent bond order of Al-O bond are alike ;

从原子簇能量、原子净电荷、键级函数（双原子能量）等方面作了比较，取得了与Kastner相一致的结果，验证了K-A-F的换价对（VAP）理论。

By comparing energies of the clusters , net charges of atoms , bond order functions and other parameters , conclusion has been drawn which is in good agreement with that of Kastners , and thus supports his valence-alternation pairs theory .

根据键级、键长和氧电荷计算结果，还讨论了样品吸水后产生的B酸位结构。

The structure of the B acid sites formed after hydration has been discussed by using the results of changes in bond order , bond length and partial charge on oxygen .

合成气（CO+H2）在Ni，Cu及Ni-Cu合金上甲烷化反应的键级守恒法能学研究

An Energetics Study on Syngas ( CO + H_2 ) Methanation Reaction on Ni , Cu and Ni - Cu Alloy Surfaces by Bond - order Conservation Model

SiO2纳米颗粒与PI上的羰基形成氢键，使得PI的几何结构和电子结构发生了变化，但键级基本没有变化。

Nano-particles of SiO2 form the hydrogen bond with carbonyl of PI , which changes the geometrical and electronic structure of PI , but the bond order changes a little .

通过对计算结果如键级、定域轨道能以及总能量与键长RC－C、RC－C、RC－O变化关系的分析，提出了亮氨酸热分解反应的机理。

Thermolytic mechanism is thus put forward through the analysis of the results of the experiment and calculation such as bond order , localized molecular orbital energy and the variations between total energy and bond distance RC-C , RC-C , RC-O.

含锶钙矾石中Sr的键级和SrO共价键级大于钙矾石中的Ca和CaO键.由此可以认为这是含锶硫铝酸钙水化强度高于硫铝酸酸钙的主要原因之一。

What the bond order of Sr and the covalent bond order of Sr-O in ettringite with strontium are higher than these of ettringite is the main reason , that the strength of ettringite with strontium is higher than that of ettringite .

本文利用CNDO方法对十个多环芳烃化合物的~（13）C－NMR的化学位移进行了理论上的计算，并提出了一个联系分子电荷密度、键级和键长等多数的半经验公式。

A high accurate equation for the theoretical prediction of ￣( 13 ) C-NMR Chemical Shift of 10 benzenoid parent polycyclic aromatic hydrocarbons ( PAH ) has been put forward in this paper . It is calculated by CNDO method .

利用递归法计算了铁、稀土元素固溶于晶粒内，游离于固液相界面及其在α相晶界处的环境敏感镶嵌能，计算了铁、稀土元素与Al的键级积分。

The environment-sensitive embedding energy ( ESE ) of rare earth ( or iron ) atom in grain , on grain boundary and on α phase-liquid interface was calculated by Recursion method . The bond order integrals ( BOI ) between Fe , RE atom and Al were also computed .

苯及六氯苯二组相关化合物的Muliken键级。

The Mulliken bond order of two groups of relative compounds of benzene and hexachloro benzene .

用INDO方法计算了硼酸镨苯并-12-冠-4配合物的电子结构、键级以及配位前后净电荷的分布。

In this investigation the electronic structure , the bond orders and the charge distributions of the complex of Pr ( NO3 ) 3 with Benzo - 12-crown-4 have been studied by INDO calculation .

计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系；

The calculation indicated that their property of extremely-pressure ( EP ) and anti-wear property ( AW ) are closely related to their geometry structure , frontier orbital energy , atomic net charge and Mulliken bond order .

本文提出一个由HMO法计算π键级的估算共轭体系中键离解能的简易近似公式。

A simple approximate equation has been proposed in this paper . It can be used to estimate the bond dissociation energy of the covalent bond in conjugated systems from the π - bond order computed through the HMO methed .

此外，利用晶体结构分析所得分子中各原子的坐标，以半经验分子轨道法CNDO/2程序计算了分子总能量、净电荷分布以及Wiberg键级等，并以此讨论了分子的反应活性中心。

Net charge on each atom and wiberg population have been calculated by CNDO / 2 method . In addition , the relationship between the molecular structure and the reactive sites has been discussed .

有机化合物振动频率与键级的关系

Relation between Vibration Frequency of Organic Compound and Bond Order

关于分子键级计算方法的讨论

A Discussion on Calculating Method of Molecular Bond Order

键级布居分析的一种方法

A kind of method of bond order population analysis

键级在化学中的应用

Grade . The application of Bond level in Chemistry

键级和化合价的分子轨道理论

Molecular Orbital Theory of Bond Order and Valency

分子矩树图表示及π-键级的估算

The Tree Graph Expression of Molecular Moments and the Evaluation of π Bond Grade

桥硼烷分子的最大键级轨道

Maximum bond order orbitals of bridged boron compounds

计算了碱金属和石墨的共轭能和键级。

The resonance energies and the bond orders of alkali metals and graphite were calculated .

含氮小分子键级的计算与结构式的推断

Deduction of the Structure Formulas and the Bond Order of the Small Nitrogen Covalent Molecules

将键级守恒-Morse势方法应用于合金体系，作了部分修正。

Bond - order conservation - Morse potential method has been some modified for alloy systems .

给出了分子轨道及其能级、电荷密度、键级。

The molecular orbitals and their eigenvalues , charge densities , and bond orders were obtained .

在量子化学计算基础上，进一步对其键级、键长等结构参数进行了分析。

On the basis of quantum chemical calculation , the bond order , length and other structure parameters are further analyzed .

最小键级原理的从头算证实&苯和苯胺类硝基衍生物

The ab initio Confirmation of " the Principle of the Smallest Bond Order " & Nitro Derivatives of Benzene and Aminobenzene

作者简介了密立根布居数分析法，并以此为基础讨论了键级和化合价，应用了别致的原子轨道线性组合分子轨道理论（LCAO&MO）的矩阵公式。

Authors first give a brief description of the Mulliken population analysis method and then dwell on bond order and valency according to Mulliken 's method , by adopting elegant matrix formulation of the LCAO-MO theory .

用该法的计算机程序计算了几种由小到大（1600个原子轨道）的重复单胞体系，求得键级、自由价，并通过这些量的变化分析了边界效应及尺度效应。

By using the computer program of this method , we have calculated the bond order and free valence of some repeated-unit systems with various sizes ( up to 1600 atomic orbitals ), and the boundary and size effects are also revealed .

因而，实验撞击感度与O-H键的键级之间存在平行一致的递变关系。

So it has a parallel relationship between the experimental impact sensitivity and the bond order of O-H bond .