查询词典 bond energy

Using the combination of energies of the molecular Force Field and atom-bond Electronegalitivity equalization method, the expression of alkane molecular energy has been proposed.

将分子力场中的能量项加入到原子－键电负性均衡方法的能量表达式中，获得了计算烷烃分子能量的方法。

Topological resonance energy and bond resonance energy methods were applied to all the open structure isomers of C36CH2 to investigate their aromaticity.

用键共振能和拓扑共振能方法对富勒烯C36CH2开环结构中的所有可能异构体及其阳离子和阴离子芳香性进行了研究。

The values of the binding energy, Fermi energy, bond order, bonding directionality and density of states are calculated and analyzed.

我们应用以前建立的理论，模型，计算并分析了Co〓Ti晶界原子簇的结合能，费米能级，键级，成键方向性，态密度等物理量。

It was found that the formal potential of indophenols has a good relation with two-center electron exchange energy,Eex(2),resonance energy of O-C bond,Eex(C1-O),and molecular ionization potential,Ip,among 19 moleclular structural parameters.

研究发现，在所选择的19个分子结构参数中，双中心电子交换能Eex(2/eV，O－C键的共振能Er(C1－O/eV和分子的电离势与其式电位有较好的相关性。

We have measured the translational energy and the angular distributions of the fragments. The C-Br bond fission dynamics in the ultraviolet photodissociation has been analyzed. The effect of coupling between the potential energy surfaces on the product channels has been discussed.

第二部分是利用离子速度影像技术对1，2-C2H4Br2、tert-C4H9Br和iso-C4H9Br的紫外光解动力学的研究，获得了光解产物的平动能分布和角度分布信息，分析了这些分子的断键机理，研究了势能面间的相互耦合对光解产物状态的影响。

Only when the outer electrons forming dangling bonds absorb noncontiguous specific energy and transit into relative free status, can they bond with each other, that is, only when C atom in 3DB status takes in enough energy and conquers potential barrier can it realize reconstruction.

构成悬挂键的外层电子只有吸收非连续的特定能量跃迁成相对自由状态才可能彼此成键，即处于3DB状态的C原子吸收足够能量克服势垒才能实现重构。

The calculated results indicate that the energy bathers for the formation of dimethyl ether and trimethyl oxonium ion inside HSAPO-34 zeolite are 1.68 and 0.93 eV, respectively. The suggested intermediate oxonium ylide is very unstable and the energy barriers for the formation of C-C bond are over 3.0 eV by concerted pathway.

结果表明，二甲醚和三甲基氧鎓离子在HSAPO-34分子筛上的生成能垒分别为1.68和0.93eV，中间体氧鎓叶立德不能稳定存在，同时表明C-C键通过协同反应形成的能垒均超过3.0ev。

We note from the further studies that in the crystals, which sharing the similar crystal structures and coordinational environments, the magnitude of the Stokes shift of the luminescence of the dopant ion is in line with the average covalency of the replaced lattice site. This is because that the nature of Stokes shift is the energy transfer from the luminescent ion to the host lattice. The value of this energy is determined by the frequency of the host lattice in which the frequency is controlled by the chemical bond characters.

更深入的研究发现，在晶体结构和中心离子配位环境非常相似的系列晶体中，掺杂离子发射光的Stokes位移值与其所取代格位的平均共价性成正比的关系，这是由于Stokes位移的本质是发光离子在发光过程中向基质以光波辐射的形式传递能量，这一能量的大小是由基质的振动频率决定的，而基质的化学键性质恰恰决定着基质的振动频率。

The lower energy is because that the chemical bond between O〓 and M〓 has not formed completely, which cause by the higher covalency of Eu〓-O〓 bond in amorphous state. And the larger half width is caused by the disorder of sites.

这是由于在非晶态状态下金属氧键尚未完全形成，从而导致Eu〓-O〓的共价性较高，因此电荷迁移带处于较低的能量位置；而格位的无序性导致其光谱变宽。

The force is dominated by entropy force when the chain isdeformed less than 0.9 of the full-extended chain, while by enthalpy force. Theenthalpy force is contributed by the intro-molecular interaction. Bond stretchcontributes to the force more than bond angle bend. Torsion and VDW contributelittle to the force.3. The internal energy contribution to the elastic force It is in dispute that whether 〓 is dependent on the strain, and it is hard toresolve the problem using present elastic theories because they are athermal.

我们模拟了聚乙烯模型聚合物的SMFS，研究了链长、势能有效距离和温度对力谱的影响，探讨了力谱的本质问题，得到以下结果：改进的分子动力学方法可以很好的模拟聚合物的SMFS；SMFS是链段的性质而不是整个高分子链的性质，对于聚乙烯，该链段碳原子数目大于40；SMFS的本质是熵弹性，形变小于全伸直链的0.9时，力为熵弹力；形变超过全伸直链的0.9时，能弹力占主导地位，这种能弹力完全是分子内相互作用引起的，是由键伸缩和键角弯曲贡献的。3。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。