键长

CO分子的键长与羰基配位化合物

Bond distance of molecule carbon monoxide and complex compound of carbonyl group

H2~+键长和基态能量的再计算（英文）

The Repeated Computation of the Bond Length and Ground - State Energy for H_2 ~ +

除了与给电子基团（X）直接相连的键长因X的不同而有较大变化外，其余键长的变化均较小。

Except for the bonds including electron-donating groups ( X ), the other lengths change little .

从结合能、CO键长、轨道布居、态密度等方面比较了C与金属成键强度及CO分子被活化程度。

The chemisorption properties , including the length of CO bond , orbital population and density of states , are computed and analyzed respectively .

分子中NN，NC键长较文献值短，分子内和分子间存在短的非键接触。

The N N , N C bond lengths are shorter than that in normal molecule , and some short intermolecular and intramolecular distance exist .

Ge＿xSi＿（1－x）合金中的键长及其对电子能带结构的影响

The bond lengths and their effects on the electronic energy band structures in the

重叠形成DG和TG后，键长、键角和电荷略有变化。

DG and TG are slightly different in bond distances , bond angles and net charges .

采用MaterialsStudio软件计算模拟了LSCM材料的晶体结构，键长和态密度等。

And the LSCM crystal structure , bond length and density of states ( DOS ) were simulated by Materials Studio software .

主要内容有：吸附能和吸附位置、CO分子吸附前后CO分子键长变化以及吸附前后CO电子态密度及分波态密度。

The main contents contain adsorption energy , adsorption position , change of CO molecular bond length , DOS and PDOS of CO molecular before and after adsorption .

采用描述自回避格子链的键长涨落模型，以动态MonteCarlo方法对AB型单体的线型缩聚反应动力学过程进行了模拟。

The polycondensation of linear polymers , based on type AB monomers , was simulated using the dynamic Monte Carlo method with the bond-fluctuation lattice model .

HA模型化合物的IHT势垒与氧氢键键长变化和氢键键长变化呈良好的线性关系。

As for HA series compounds , IHT barrier is linear to the change of H-bond length orO-H bond length .

本文导出了从EXAFS测得的平均键长计算玻璃中[GaO6]八面体含量N6的简易公式。

A simple formula to estimate the concentration of six fold coordinated Ga atoms in glasses is derived based on average bond length measured from the EXAFS .

EHMO的碳&碳键长自洽计算

EHMO self-consistent calculations of carbon-carbon bond lengths

采用改进的键长涨落空穴扩散算法，在立方格子上对含固体颗粒的两嵌段共聚高分子熔体的微相结构进行了MonteCarlo（MC）模拟。

The morphology of diblock copolymer melts containing solid particles is simulated by the Monte Carlo method based on bond length fluctuation and hole diffusion algorithm at cubic lattice model .

键长增大，作用力减小，使Ser阴离子更容易攻击底物，完成底物的酰基化，提高酶催化速度。

It was more easily for Ser anion to attack the substrate and completed the acylation and increase the catalyze efficiency .

研究表明，双层石墨通过改变C-C层间距和C-C键长来达到最稳定的状态。

The results show that graphite reaches the most stable state by changing the length of C-C layers and C-C bonds .

脂肪CC键长比芳香CC键长长，说明脂肪CC在受热过程中比芳香CC更容易断裂分解。

The calculated results of bond length show that the bond length of aliphatic C C is longer than that of aromatic C C , which indicates that the rupture of aliphatic C C is easier than that of aromatic C C on heating .

从理论上分析了HMX的结构（键长、键角、二面角）。

The structure of β - HMX , such as bond length , bond angle , dihedral angle , is analyzed theoretically .

同时研究了立方场下配体键长R与晶场参量Dq的变化关系，并从理论上计算了Co-Se键长。

The relations between metal ion-ligand R and the cubic crystal field parameter Dq has been investigated and the Co-Se bond length has been calculated .

结果表明，相邻羧基之间具有3个C-C键长的多元有机酸，具有良好的调晶效果，同时，pH是影响调晶效果最敏感的因素之一。

The results showed that organic acid with three C-C bond length between adjacent carboxyl had good crystal transformation function , and pH was one of the most sensitive factors of affecting the role of crystal transformation .

La（1-x）2/3Ca1/3MnO3系统和（La（0.7-x）Y0.3）2/3Ca1/3MnO3系统的晶格参数以及MnO键长和MnOMn键角随La空位浓度不同而改变，说明在室温系统中存在Jahn-Teller效应。

The lattice parameters , Mn O bond length and ( Mn O Mn ) bond angle of both systems vary with different La-vacancy concentration , which indicates there exists Jahn-Teller effect in the system .

统计有关键长，发现Tc氧化态对Tc-L键长的影响不如其他因素显著。

By studies of more than 100 structures of Tc compounds reported up to date , it is found that compared with other factors , the oxidation state ( OS ) of Tc has little effect on the bond length .

插入反应形成的CS3基团基本上共面，其CS键长比CS2中的键长明显加长，而比单键的CS键长要短，并在红外光谱上出现特征吸收峰。

The trithiocarbonate CS_3 group resulted from insertion of CS_2 into Ag S bond is approximately planar . The C S bond lengths of CS_3 are distinctly longer than that of uncoordinated CS_2 molecule and shorter than the single-bond length . Its IR spectrum was determined .

MD模拟的结果说明：两个四面体即使它们是同类的，其键长和键角也不尽相同。

The MD simulation results indicate that for any two random Si-O tetrahedra belonging to the same kind , their homologous bond lengths and bond angles are different with each other because of their different microenvironments .

本文用MS&Xα方法和电荷分割近似计算了电荷转移络合物的电荷分布，讨论了电荷转移随键长的变化规律和Raman光散射增强效应。

Charge distributions of certain charge-transfer complexes have been calculated by the MS & X_ α method with the charge-partitioning approximation , the change of the transfered charge with bond lengths and the enhanced effect of Raman scattering of light have been discussed .

由平衡键长下每原子结合能的比较，证实了Knight的猜测&二十面体Sc（13）在能量上是上述构型中最可几的；

By comparing the binding energy of the clusters at equilibrium bond lengths , we verified the Knight 's suggestion that the icosahedral Sc_ ( 13 ) cluster is most energetically stable of all the cluster mentioned above .

La-O平均键长2

The average bond length of La-O is 2.54

拉曼信号的红移现象是由于样品中的应力的存在使得FeSi键长减小，从而引起FeSi键振子强度减少的结果。

The red shift of the Raman signals is due to the decrease of the bond-length because of stress existing in the samples . This situation causes a decrease in the oscillator strength of the Fe-Si bonds and leads to the red shift of the Raman signals .

两类配合物中Ln-O平均键长的变化规律很好地体现了镧系收缩效应。

The variation of average Ln-O bond length in two groups well reflected the lanthanide contraction effect .

测量了GeO2-Bi2O3元系玻璃的EXAFS~（）谱，以晶态α石英型GeO2作为标准样品，求得了玻璃中GeO、GeGe键长及相应的配位数。

EXAFS spectra of glasses in the GeO_2-Bi_2O_3 system were measured , the bond length of Ge O and Ge Ge and the corresponding coordination numbers have been determined using GeO _2 (α - quartz ) crystal as a standard sample .