The reasons of field intensity versus with atomic distances and densities of chemical bond are analyzed. 分析了界面层电场强度随化学键密度变化的原因;
In addition, the changes of molecular geometry, atomic natural charge and IR spectra of the reaction system during the crucial step of O to attack H showed that the rupture of C H bond and the formation of O H bond were concerted stepwise. NO2中O进攻1-H决速反应过程中,分子几何、原子自然电荷及IR光谱变化表明,CH键的断裂和NH键的形成是一个协同过程;
Photoelectron diffraction ( PD) is a new developed method for investigating such characteristics of epitaxial or adsorptional surface as atomic site, structure, chemical bond, magnetism and so on. 光电子衍射是近年来发展成熟的研究外延表面和吸附表面的原子位型、结构、化学键、磁性等物理化学性质的表面分析方法。
Now, it has been applied to calculating atomic and molecular polarization rate, susceptibility, total energy, bond energy etc. 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。
When deformation is elastic the initial configuration of atomic system changes little, obvious change is observed in plastic period, such as break of metal bond, movement of atoms and pores, migration of grain boundary. 在弹性变形阶段原子排列结构不变,而塑性变形阶段此排列结构发生较大变化,包括金属键断裂,原子与空位迁移、重组,晶界变形、迁移等。
It is shown that, as a result of the interstitial impurities, the number of atomic states increases, bond structures become seriously anisotropic, β→α transformation becomes hindered, and the phase transformation in the intermediate content becomes very complex. 表明,间隙杂质提高了合金元素的原子杂阶,引起键结构呈严重的各向异性,阻碍了β→α相转变,导致中间成分相变的复杂性。
The effect of atomic distances and densities of chemical bond on the interfacial dipole potential are discussed. 讨论了界面处金属/有机半导体原子间距与化学键密度对界面偶极能的影响;
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. 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 dependence of the directly bonded coupling constants 1J on some atomic and structural parameters ( e.g. atomic order, electronegativity and length of bond etc.) 本文探讨了简单分子(离子)中隔一个化学键的偶合常数~1J与某些原子参数和结构参数(如原子序、电负性和键长等)之间的关系。
According to hydrogen atomic structure, this article states the character of making bond and valence bond of hydrogen atom, so that, it makes us to know this variety of matters and the complicacy of material structure. 本文从氢原子结构出发,论述了氢原子的成键特征和化学键特征,从而进一步认识物质的多样性和物质结构的复杂性。
Theory of hybrid atomic orbital is part of modern valence bond theory and a difficult point in inorganic chemistry teaching. 杂化轨道理论是现代价键理论的一部分,也是大学无机化学教学的一个难点。本文从原子轨道为什么需要杂化;
The XPS results showed that the maximum value of the N/ C atomic ratio in the films was 1 22, close to the stoichiometric value of C 3N 4, and carbon-nitrogen bond forms were mainly C-N and CN, as confirmed by FTIR spectroscopy. XPS分析表明,薄膜最高氮碳原子比N/C为122(接近C3N4中氮碳计量比),碳和氮主要以C&N、CN的形式成键。FTIR支持XPS的分析结果。
In the formation of HN_3, for the mixture of SP and SP~ 2 pattern, its track of mixture and atomic track overlap with electron pair, and then three N atoms form linear structure and different bond patterns. 在形成HN3分子时,由于N原子采取了SP型以及SP2型杂化,其杂化轨道以及原子轨道各自相互重叠电子配对,从而使三个N原子获得直线形结构和形成不同的键型。
On the consideration of series of experimental and theoretical results, the type A and B hybridizations of states of Fe are constructed in the form of 18 discontinuous of hybride levels, belonging to which various valence electrons, atomic magnetic moment and bond length parameters are listed. 从一系列实验和理论结果的考虑,A型和B型的Fe的状态杂化用18级杂阶的形式组成。
The carbon atomic charge ( Qc) on C-O bond described the structural differences among the isomers of aliphatic alcohols and was easy to obtain. 容易获取,表征了醇分子同分异构体之间的结构差异。
A New Scheme for Determination of Atomic Charges and Bond Charges in Large Molecules 确定大分子体系电荷分布的新方法
With the method of stepwise regression analysis, it has been discovered that electronegativity compared atomic other properties with possesses better relativity in bond length. Empirical formulas for calculating covalent bond length has been also recommended. 用逐步回归分析法,发现电负性与键长的相关性较好,并提出了计算共价键键长的经验公式。
The relation between atomic potentials and nature of chemical bond 原子势(Z/r)与化学键性质的关系
The problem of whether the effect between particles is destroyed or not is analyzed in this paper, when ionic crystals, molecular atomic crystals and metallic crystals are melting, boiling or dissolving in water. That is the problem whether the chemistry bond is broken or not. 分析了离子晶体、原子晶体、分子晶体和金属晶体在熔化、沸腾以及溶于水时,微粒的相互作用是否破坏,即化学键是否断裂的问题。
Metal manufacturing technology is a process contains multiscale coupling phenomenon where fracture of atomic bond in the microscopic area will lead to the material removal in the macroscopic area. 金属切削工艺是一种隐含着微观和宏观之间耦合作用的过程,微观局部原子间化学键的断裂将会最终导致材料的宏观去除。
The results indicate that effects of spin multiplicity on atomic structure of titanium trimer are remarkable, especially for bond distances and vibrational frequencies. 发现自旋多重度对钛三聚体的原子结构有重要的影响,特别是对键长和振动频率。
Increased atomic diffusion and stress relaxation from interlayers play a dominant role in the increase of interface bond strength of both heat treated and graded coatings. HA-Ti界面附近原子扩散加剧和中间层对应力的缓和作用分别是热处理涂层和梯度涂层界面结合强度提高的主要原因。
While GaN quantum dots as representatives of the self-assemble quantum dots have also become one of the most importance issues because of their large direct energy gap, strong atomic bond, high thermal coefficient and chemical stability. 而GaN量子点作为自组装量子点的代表,具有宽的直接带隙、强的原子键、高的导热率以及化学稳定性高和抗辐照能力强等诸多优点,也一直是人们研究的重点。
A quantitative relationship was established between impurity levels of transition metal ions in inorganic crystals and basic atomic or bond parameters such as EN and bond length. 论文建立了过渡金属离子在无机晶体中的杂质能级与电负性、键长等基本原子或化学键参数之间的定量关系。