查询词典 atomic bond

The frontier orbital energies and total atomic charges of the optimized and active Huperzine A molecules showed that the electron transfer should have happened from the active site of enzyme to Huperzine A in the complex, the changes of the energies, atomic charges, bond lengths and the Mullicken Bonding Population revealed the strong interaction between Huperzine A and enzyme.

石杉碱甲分子的能量以及键长、键级的变化都表明酶和底物之间有较强烈的结合作用。

The valence electron structure of Fe_2B phase was studied on the basis of Yu's empirical electron theory of solids and molecules.The values of valence electrons on every bond in an atomic coordinate cluster were calculated by the method of bond length difference.

根据固体与分子经验电子理论对Fe_2B相的价电子结构进行了定量分析，通过键距差方法计算了Fe_2B晶体配位团各键上的共价电子数。

Ti-Si composite materials are mixed at atomic scale, and Ti-O-Si bond appears in all of the samples with different TiO2 content; the mixed oxides are mainly existed in the form of amorphous pattern, anatase appears when the TiO2 content is more than 80%, but compared with the intension of pure TiO2, it has not integrate structure. The acetic content has great influence in the specific area and crystal structure of the mixed oxides. 20TiSi has good heat stability, still possesses 11m2/g after calcined at 1100℃; calcinations on the large scale of temperature does not cause the break of Ti-O-Si bond, TiO2 is well dispersed in 20TiSi calcined at 1100℃, and it still existed in the form of amorphous.

结果表明：制得的Ti-Si复合氧化物具有很高的比表面积，在TiO_2含量为10％时达到681.5m~2／g，Ti原子进入Si-O四面体结构中，形成Si-O-Ti键，复合氧化物的稳定性好，当TiO_2含量低于60 wt％时，以无定型形式存在；当含量为80％时，出现锐钛矿型TiO_2，但与纯TiO_2相比晶型不完整：醋酸对Ti-Si复合氧化物的比表面积、晶型都有很大的影响；TiO_2含量为20％的20TiSi经1100℃高温焙烧后，仍有较高的比表面积(11m~2／g)，稳定性好，在较宽的温度范围内焙烧，没有引起Ti-O-Si键的断裂，分散度高，没有出现晶型TiO_2。

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

The generalized relationship which correlates the geminal coupling constants with the hybrid orbitals, net atomic charges, bond lengths and bond angles had been employed to obtain one concrete relationship for calculation of the geminal coupling constants 2JCaCbH in aromatic systems.

在前文工作的基础上，本文结合MNDO分子轨道方法和最大键级杂化轨道方法研究得到了计算苯及其取代物中孪位偶合常数2JCCH的多元级性关系式。

The ground state energies, atomic charges, bond lengths, bond angles, dipole moments, multipole moments, the molecular orbital compositions and orbital energies have been obtained.

采用RHF法对一卤代苯和卤甲基苯进行了计算，得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。

The formation situation of the bond for metallocarboranes and metalloboranes is analyses with the bond valence formula for atomic cluster compound.

运用原子簇化合物键价公式，对金属碳硼烷和金属硼烷进行了成键情况分析，提出了碳硼金属三中心键和硼硼金属三中心键的概念，并指出了簇合物型、夹心型和多层夹心型金属碳硼烷的稳定存在主要是形成金属三中心键的缘故

The results showed that the atomic near neighbour distance varies linearly with the concentration in the substitution solid solutions with ionic and covalent bond, but varies nonlinearly in those with metallic bond.

本论文的目的是研究替代式固溶体中原子近邻结构的规律性。

Comparisons show that there is no correlation between the experimental sensitivity of tetrazole compounds and various previously proposed theoretical static criteria, such as the bond length and bond order of relevant bonds, net atomic charges and electronegativity and the content of 2H-teterazole isomers in both gaseous and condensed states.

把四唑衍生物的实验感度与前人曾提出过的各种感度理论判据—一些静态结构性质(如相关键的键长、键级、原子电荷和电负性等)以及平衡体系中2H-异构体的含量—进行比较，均未找到它们之间的规律性联系。

Using atomic bond-type index method and cluster type index method, it has been found that during the microstructure transition processes the forming of icosahedra and its defective structures related to the increasing 1551 bond-type plays a remarkable role.

采用原子键型和原子团簇类型指数法，发现在其微观结构的转变过程中，与不断增加的1551键型密切相关的二十面体及其缺陷结构的形成起了非常突出的作用。

But this is impossible, as long as it is engaging in a market economy, there are risks in any operation.

但是，这是不可能的，只要是搞市场经济，是有风险的任何行动。

We're on the same wavelength.

我们是同道中人。