查询词典 potential energy

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。

These adjoint gradient systems share the same potential energy function and equilibrium points.

这些梯度系统共享一个势能函数和相同的平衡点。

The first chapter gives the summary of basic theories of EOS for solids, including often-used thermodynamic theories and phenomenological expressions during the study progress of EOS along with the finite strain theory. Furthermore, from the view of solid-state theory the general expression of EOS of solids P =Pc+Pn is given, and the microcosmic mechanism of compression for solids, i.e., the interactive potential energy between atomics, is also analyzed, subsequently several different forms of cold energies and pressures are derived.

第一章，给出了物态方程的基本理论概要，总结了EOS研究中最常用的热力学理论和唯象关系式以及有限应变理论，并从固体理论角度给出了固体物态方程的一般形式P =Pc+Pn，分析了固体压缩的微观机理——原子间相互作用势，由此导出了几种不同形式的冷能和冷压。

Its as if the backswing is stretching something, building potential energy that wants to release and fly forward.

就好象后摆是在拉伸什么东西，积聚了势能，而想要释放出来向前飞行。

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。

However, MM can also provide important dynamic parameters, such as energy barriers between different conformers or steepness of a potential energy surface around a local minimum.

但是 MM 也能提供重要的动力学数据，例如不同构象之间的势垒或者势能面最小点附近的坡度。

From the potential energy profile, it can be predicted that, the dominant channel of this reaction consists of three steps: the two reactants first form a three-membered ring intermediate (INT1) through a barrier-free exothermic reaction of 19.2 kJ/mol; three-membered ring intermediate (INT1) isomerizes to a four-membered ring silylene(P2) via the transition state (TS2) with an energy barrier of 22.8 kJ/mol; four-membered ring silylene(P2) further reacts with ethene(R2) to form a silicic bis-heterocyclic compound (P3), which is also a barrier-free exothermic reaction of 132.2 kJ/mol.

用CCSD//MP2/6-31G*方法研究了单重态二甲基亚烷基硅烯与乙烯生成硅杂双环化合物环加成反应的机理，根据该反应的势能面可以预言，该反应的主反应通道有三步组成：第一步是两反应物（R1， R2）首先生成了一三元环中间体（INT1），它是一无势垒的放热反应，放出的能量为19.2 kJ/mol；第二步是三元环中间体(INT1)经过渡态TS2异构化为了四元环硅烯（P2），其势垒为22.8 kJ/mol；第三步是四元环硅烯（P2）进一步与乙烯(R2)反应生成了硅杂双环化合物（P3），该反应也是一无势垒的放热反应，放出的能量为132.2 kJ/mol。

Takes off starts the instantaneous landing angle not to be unstable, creates this kind of phenomenon the reason is because athletes leg department strength is bad, easy to cause to take off the leg cushion scope oversized, the cause horizontal kinetic energy cannot the very good transformation for take off the leg extensor elastic potential energy.

同时在起跳开始瞬间着地角不稳定，这是由于运动员的腿部力量较差所引起的，容易导致起跳腿缓冲幅度过大，致使水平动能不能很好的转化为起跳腿的伸肌的弹性势能。

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。

In the technology of the mobile air conditioning room,the heat barrier is used to isolate work- ers from the hot environment and the cooling air is supplied for the mobile air-conditioning room by the turbine- typed air cooler whose cooling source and ventilating power come from cooling energy and potential energy stored in the water in constant temperature zone.

矿井移动空调室技术的实质是利用热幛将作业者与环境隔离，再用一种水轮机式空气冷却器向移动空调室内供冷。水轮机式空气冷却器的冷源和通风动力均来自矿井恒温带。通过实验得知：环境温度为32℃时，以1.6 m~3/h的速度供给水温为18℃的冷水启动空气冷却器10 min后，矿井移动空调室内干球温度可降至24℃；空气冷却器停止工作后30 min，矿井移动空调室内的空气温度仍可维持在28℃以下

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了