查询词典 bond energy

Using the MP2 method at the 6-311G level, the geometries of the reactants, transition state and products of the hydrogen abstraction reaction of isocyanic acid with formyl radical have been optimized. Changes of bond lengths of interacting molecules and the stationary point structures were discussed along the minimum energy paths.

在 UMP2/6-311G计算水平上，优化了标题反应的反应物、过渡态、产物的几何结构，沿最小能量途径讨论了异氰酸和甲酰自由基发生氢转移反应位能面上驻点的结构以及相互作用分子结构变化。

Hydrocyanic acid and water proceed via a five-centred transition states then transformed by its exterior hydrogen-bond; The results show that the activation energy of the isomerizing reaction in the aqueous phase is lower than that in the gas phase. It is likely that the hydrogen bonds formed in the complexes and the solvent effect play an important role.

计算结果表明，在水相中异构化过程的活化能比在气相中低，无论在气相还是在水相中异氢氰酸通过水氢键转化成氢氰酸容易些，而氢氰酸由水氢键转化成异氢氰酸相对要困难些，分子间氢键和溶剂化效应在异构化反应过程中起到重要的作用。

Methanol molecule participates in the proton transfer process, which takes place by a intermolecular six-membered proton-transfer transition state structure instead of the intramolecular four- membered. Consequently, the activation energy of the proton-transfer process is reduced greatly,resulting in the carbon-carbon bond formation process become the rate-determining step. The results are consistent with Aggarwal's the latest dynamics experiments.

CH3OH分子参与质子转移过程，使得原本通过四元环结构过渡态的质子转移过程通过六元环结构过渡态实现，从而极大地降低了质子转移过程的活化能，碳-碳键形成过程进而成为反应的速度控制步骤，研究结果与Aggarwal等的最新动力学研究成果相吻合。

A lot of energy is required to break the strong metallic bond in the giant metallic lattice.

打开巨型金属晶格中的强金属键需要大量的能量。

The static theoretical indexs(the Mulliken bond population, the gap of the front line orbit energy and the net charge of the nitro group) and kinetic theoretical indexs illustrate pyrolysis mechanism and are correlated with experimental impact sensitivity.

以静态指标(键集居数、前线轨道能级差和硝基上净电荷)和动态理论指标阐明了热解引发机理，关联了实验撞击感度。

At the same time, the enthalpy change of 212 kJ/mol for Tempo trapping methyl radical, namely O-〓 bond dissociation energy has been also obtained. This value is close to that of nitrous acid ester and far less than that of nitric acid ester. It is probably due to the relatively strong electron withdrawing capability of nitryl group.

同时我们还测得了甲基自由基与Tempo的反应的焓变，即O—〓键离解能为212 kJ／mol，它接近于亚硝酸甲酯中C—O键的离解能，而小于硝酸甲酯中的键离解能，这可能和硝酸根的吸电子能力较大有关。

According to the difference of 2p orbital electron binding energy of Ti obtained from XPS before and aftercoating, it can be inferred that Si and Al in the coating layer arecombined to TiO2 surface through chemical bond.

从XPS谱中钛的2p轨道电子结合能推测，包覆层的硅和铝是以化学键结合于TiO2表面。

Studies discover that the minimal deposition threshold is 20eV and the maximum is 60eV with the different incidence point locations and incidence postures of C36 clusters. When the incidence angle is not over 60, C36 may roll or slip to the region of smaller bonding energy and then bond. So the bonding probability is raised.

研究发现：由于C36入射点位置及入射姿势的不同，其在金刚石（100）晶面沉积时的沉积阈值最小值为20eV，最大为值60eV；在入射角不超过60°斜射时，由于水平运动分量的存在，C36可能翻滚及平滑至成键能量较小的区域后再成键，因而提高了成键几率。

It was found that the energy Per Kuhnian bond of a single polyoxymethylene chain increases slowly at TT g , and the specific heat of this system is discontinuous around the glass transition temperature T g .

聚甲醛单链的键平均能量随温度增加而增加，比热在玻璃化转变温度 Tg 附近发生突变，同时发现 Tg 与链长 N有：Tg=T∞g -A/ N的关系

Keywords monochalcogenocarboxylic acid;monochalcogenosilanoic acid;supramolecular/continuum model;tautomerism;proton transfer;bond dissociation energy

Article From 四川大学；物理化学硕士论文 2007年度单氧代羧酸；单氧代硅酸；超分子-连续介质模型；互变异构；质子转移；键解离能

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％。