bond angle

The vibrational correlation from reactant to transition state indicated that the normal modes are independent, and the stretching mode of H C C bond angle is associated with the intrinsic motion ( IRC).

从反应物到过渡态的振动相关表明：正则振动模式是各自独立的；键角H（1）C C的伸缩振动模式直接与内禀进动（IRC）相连结。

So, in a settling, what is the bond angle here?

这里的键角是多少？

At last, we calculate the structure of the target product by quantum chemistry, we get the information of energy, bond length, bond angle and IR spectrum by this calculation.

最后，对合成的目标产物进行量子化学计算，得到了物质的能量、键长、键角和红外光谱等数据。

The results from X-ray crystallographic analysis for 2b indicated that it has a six membered phosphorus-containing hetero ring, which bears a 127.7 ° of the largest bond angle and a 97.9 ° of the smallest one.

X射线晶体结构解析表明异构体2b分子中有一个不规则的含磷六元杂环.环内最大键角为127.7°，最小键角为97.9°。

By using two-structure linear combination model, the asymmetric broadening of RDF, the coordination number, the bond angle distribution and the viscosity of chlorides have also been discussed.

通过两结构模型对径向分布函数非对称展宽、配位数、键角分布和粘度作了讨论。

The quantity and affecting pattern of electron correlation are calculated for the first time by fitting bond angle related potential function.

通过拟合电子相关势能函数，首次估算了电子相关作用的大小和作用模式。

This is the easiest question all day, what is the bond angle between all of these?

这个问题很简单，键角是多少？

What do you know the bond angle should be?

你们觉得键角是多少？

Following that, the resulted equilibrium configurations were decomposed to obtain the distributions of bond length, bond angle, three kinds of oxygen, and tetrahedral units.

然后对平衡构像进行解析，以获得诸如键长、键角、三种氧、四面体的分布。

The results indicate that bond length and bond angle change little while intermolecular interaction dominates the yielding process just as other studies showed.

结果表明，在屈服附近键长与键角没有明显的变化，而且分子间相互作用主宰着屈服过程。

Thereafter based on molecular vibration theory, the relationship between the characteristic peak of infrared spectrum and the bond angle is obtained, and the relational expression among the bond angle, molecular volume and the refractive index is derived.

基于分子振动理论，得出了光纤玻璃红外光谱特征峰与Si-O-Si键角的本质关联，并推导了键角、分子体积和折射率间的关系表达式；

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.

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Mn O键长和Mn O Mn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。

With the ratio of bond angle force constant and bond length one increasing, the crystallized mode softens and makes the structure unstable, finally led to sublimation or melting of the crystal.

体系的键角和键长力系数之比增大时，晶化模软化使结构不稳定，导致其升华或熔解。

The presence of two peaks,~ 57 ° and~ 102 °, in bond angle probability distribution indicates a very complicated structure in liquid silicon.

键角几率分布出现两个峰值，～57°和～102°，表明液态硅中存在复杂的结构。

The bond angle of Mn-O-Mn decreases with increasing y, which indicates the presence of Jahn-Teller effect in MnO_6 octahedron. On the contrary, σ~ 2 which reflects A-site cation disorder, increases linearly with vacancy level y.

Mn-O-Mn键角随y增加而减小，表明MnO6八面体发生了Jahn-Teller畸变，而反映A位离子无序度的σ~2随y增加呈现出线性增大趋势。

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

从理论上分析了HMX的结构（键长、键角、二面角）。

The properties of the clusters such as the total energy, bond type, bond length and bond angle were discussed in detail.

通过对得到的各团簇基态结构的键型、键长以及键角等几何参数进行的分析和讨论表明Al-N键为主要键型。

The residual strain(ε′) characterizes the permanent set caused by chain slippage, and the recovery strain(ε-ε′) characterizes the deformation caused by changes of bond angle and the orientation of chain segment.

残存应变ε′表征了由链滑移而产生的永久形变，回复应变（ε-ε′）表征了键角变化和链段取向产生的形变。

And the bond angle of 61.2 °.

键角为61.2°。

With decreasing particle size, the Mn-0 bond length increases while the Mn-O-Mn bond angle decreases, implying the increase of rhombohedral distortion.

随着颗粒尺寸的减小Mn-O键长逐渐增加而Mn-O-Mn键角逐渐减小，说明菱形晶格畸变逐渐增加。

The influences of molecular bond length and bond angle on molecular volume were also analyzed. Those provide theoretical basis for using what kind of membrane and solvent for membrane separation of isoflavone.

并且分析键长和键角对体积的影响，从而对于采用何种膜、何种溶剂对大豆异黄酮进行膜分离提供了理论依据。

Effect of lone electron pair on bond angle was also introduced and discussed here.

另外还介绍孤对电子对分子键角的影响.

We discovered that: ( 1) The values of the bond length and bond angle, are axisymmetric equivalent or centrosymmetric equivalent.

发现：（1）所选构型的键长值和键角的大小，满足于中心对称相等或轴对称相等。

The bond angle of ∠ BrH_1C_1 of the transition structure TS_ ( abs) is 176.05 °.

在TS（abs）过渡态结构中，相应的∠BrH1C1是176.05°。