势能

B3LYP/6-311++G** calculations were carried out to study the trimethylamine catalyzed Baylis-Hillman reaction between acraldehyde and formaldehyde.

采用密度泛函DFT-B3LYP方法在6-311++G**基组下计算研究了三甲胺催化的丙烯醛和甲醛的Baylis-Hillman反应的微观过程，获得了两种反应通道(分别对应于顺式-丙烯醛和反式-丙烯醛)的势能面。

The optimized structures and energies of the reactants, intermediates, transition states and products of two reaction channels (corresponding to syn-acraldehyde and anti-acraldehyde) in gas or in methanol solvent were obtained. The potential energy profiles reveal the processes of the trimethylamine-catalyzed Baylis-Hillman reaction between acraldehyde and formaldehyde in gas or in methanol solvent at the microscope level.

通过研究，获得了三种情况下两种反应通道(分别对应于顺式-和反式-丙烯醛)中涉及的反应物、产物、中间体、过渡态的优化结构及其能量，并由此得到了反应的势能面图，在电子微观层次上揭示了三甲胺催化的丙烯醛和甲醛的Baylis-Hillman反应的微观过程。

At the same time a new method for calculating activation energy was devised and applied to the new model.

同时还提出一种计算局部临界扩散势能的新方法，并应用于新模型。

The results show that the relationship betweentotal potential energy and time step exhibits periodic characteristic when sigma-3symmetric twist grain boundary model and sigma-3 tilt grain boundary model slide atOK. But for sigma-13 asymmetric tilt grain boundary, the relationship between totalpotential energy and time step exhibits damp surge characteristic.

结果发现，∑3对称扭转晶界模型与∑3对称倾侧晶界模型在0K滑动时，系统的势能与计算步数之间的关系曲线呈现周期性变化的规律，而∑13非对称倾侧晶界模型系统的势能与计算步数之间的关系却呈现阻尼振荡特征的变化规律。

According to the effects of nonlinear potentials on symmetries and their strength distributions, one is able to predict the existing discrete breathers in a given system, which is real helpful to theoretical analysis and numerical calculation.

根据各非线性势能系数对解的对称性的影响以及不同大小的非线性势能函数对解的影响强度的分布，可以对特定系统中可能存在的离散呼吸子解进行预测。

Multiple-paths hydrogen abstraction reactions of fluorine -with CH_3OH have been investigated at the MP2/6-311 ++ g level. The potential energy surfaces for H-abstraction reaction from carbon atom and oxygen atom were given respectively. The results indicate that there is only one minimum energy path for hydrogen abstraction from carbon atom, while multiple paths were found for hydrogen abstraction from oxygen atom. All the stationary structures, frequencies as well as PES sketch of all channels were given, in which the dominant channel is by a five-member ring transition state. The calculated heat of reaction is 170.62 kj/mol for channel 1, 119.41 kJ/ mol for branch channel 6. The results are in good agreement with experimental data.

以MP2/6-311 ++g水平上详细研究了氟原子与甲醇抽氢反应的多通道反应机理，得到了各条通道中涉及的驻点的构型和振动频率及其能量，给出了两张完整的反应势能面，结果表明，氟原子从C原子上抽氢时有一条明显的最低能量通道，而从氧原子上抽氢时要涉及多条分支通道和多个驻点构型，给出了各分支通道势能面示意图，结果表明以形成五元环状过渡态通道为优势通道，计算得到经途径1生成CH_2OH时反应放热170.62kJ/mol，经分支途径6生成CH_3O自由基时反应放热119.4 kJ/mol，此结果与实验值一致。

Hence, the kinetic energy of the system is zero when its potential energy has its maximum value (choose the static equilibrium position of the system as the zero point of potential energy).

当振体运动到距静平衡位置最远时，速度为零，即系统动能等于零，势能达到最大值（取系统的静平衡位置为零势能点）。

Compared the INS spectra taken from RAL, it was found that all the potentials gave well-separated translational and librational regions. However, all of them can not reproduce the double peaks (about 28 and 37 meV) in optics band due to the lack of hydrogen bond.

除此之外为了分析不同的势能模型对水合物的描述效果，利用不同的刚性势能(TIP3P、BF和TIP4P)对水合物的振动谱进行了计算，通过与中子散射笼型水合物的。

The result showed that tectonic movement history was a key factor in the deep weathering mantle formation. Tectonic movement influenced driving force and potential energy of Benggangs, and eroded history of each cracking block, which determined the depth of weathering mantle.

结果表明：构造活动历史是崩岗区形成深厚风化壳的主导因素；构造活动影响崩岗侵蚀动力势能以及各断块遭受侵蚀的历史；侵蚀动力势能和侵蚀历史确定了崩岗发育之前风化壳的厚度。

The second virial coefficients for several linear molecules were calculated using the 2CLJ potential including the electrostatic and induction effects with modified mixing rules for unlike pairs.

本文应用扩展的2CLJ势能模型优化了若干线型分子的微观势能参数。

In the negative and interrogative forms, of course, this is identical to the non-emphatic forms.

。但是，在否定句或疑问句里，这种带有"do"的方法表达的效果却没有什么强调的意思。

Go down on one's knees;kneel down

屈膝跪下。。。下跪祈祷