势能

These two PESs may have two possible spin crossings at entrance and exit channels, respectively, and the minimum energy path is suggested to be 〓〓〓 H〓O.

OsO〓与甲烷的脱水反应机理此反应的极小能量反应路径只与四重态和二重态两个自旋态的势能面有关。

In this dissertation, several kinds of PESs were constructed by using the precise quantum chemistry program Xi'an-CI written by our group;besides the program was modified to expand and perfect its function.

本文运用我们小组自行开发的精确量子计算程序Xi'an-CI，针对具体体系构建不同性质的势能面，同时根据需要扩展完善Xi'an-CI的功能。

The calculated results show that vibrational state of HCl influences its reaction probabilities greatly, the feature of PESs plays considerable role for how rotational state affecting its reaction probabilities , and the reaction probabilities appear 'Gold Rule'.

其计算结果表明，振动量子态对反应几率影响很大；势能面的地形对转动量子态如何影响反应几率起重要作用；反应几率表现出&黄金规则&。

The obtained potential energy curves disclosed that a four-state cycle existed in the ground and excited states. It was also found that the activation energy for the methyl transfer was higher compared to the phenyl transfer, which was consistent to the experimental results that the photoisomerization of the phenyl substituted derivative was more rapid than the methyl substituted derivatives.

对反应势能面的研究发现，在光异构化反应中化合物M21和M21、M31的基态和激发态虽然都可以构成四能级反应过程，但由于M21异构化过程的活化能较高，使其所构成的四能级反应难以进行，这就从理论上解释了迁移基团为甲基的M21变色性能低于迁移基团为苯基的M31的实验结果。

From the view·point of electric potential energy the thesis analyses the cause ofthe formation of chromatic dispersion energy among poleless molecule s,i.

本文从电势能的观点，分析了无极分子之间的色散力形成原因，即瞬时电偶极矩的相互作用，无极分子组成物质，正说明了能量最小原理的普遍性。

The electronic structures and reactivity of Sesbania GumSG_(n=1～5 were studied by the semi-empirical quantum chemistry method, PM3 of HyperChem7 procedure.

用HyperChem7的PM3方法计算了田菁胶(SGn=1～5)的电子结构，讨论了稳定构象、侧链内旋转势能面及羟基氧和羟基氧负离子的反应活性。

The ease of Murrell - Sorbic potential function is detailed in this paper. As numericalresults, the problems of molecules CO and N2 are considered to show the validity of the approach.

并详细讨论了Murrell-Sorbie势能函数下该方法的具体表达式，同时以双原子分子一氧化碳和氮气为例进一步说明该方法的有效性和正确性。

For example, polarizability can be approximated by the introduction of induced dipoles; it can also be represented by Drude particles , or massless, charge-carrying virtual sites attached by a springlike harmonic potential to each polarizable atom.

例如极化可引入偶极以近似，它也能由 Drude 粒子或者无质量表现，实质上的极化原子电荷点位赋予弹簧似的谐势能。

It was found that if all chains rotate synchronically, the barrier height will reduce dramatically.

这一结果与&六阱势&模型预言的势能变化存在准六度对称性相矛盾。

In this paper, the bending problem of unbonded contact of beams on tensionless winkler foundations is investigated by sine series and principle of minimum potential energy.

利用正弦级数和最小势能原理，解答了无拉力Winkler地基上梁的脱离问题。

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