势能

At present, time-dependent quantum wave packet approach has emerged as a powerful computational tool for studying quantum reaction dynamics of triatomic and tetraatomic systems.

采用的量子力学方法能够完全从量子力学基本原理出发，真实而完全的反映原子核在势能面上的运动。

However, Fermi resonance is an important role in the intramolecular vibrational energy transfer process, so we use the bend triatomic molecule model described by potential energy calculated from U(4) algebra, and the chaos of high excited molecular vibration can be studied by analyses of the intramolecular vibrational energy transfer process.

Fermi共振相互作用作为分子内能量转移的一种机制，在描述分子激发的完全振动方面有着重要的作用，因此，我们在构建弯曲三原子分子模型时引用了U(4)代数方法获得的势能面，从能量传递角度研究体系的混沌性质，是在多原子分子激发态领域研究非线性问题的合理延伸。

Based on density functional theory with the generalized gradient approximation and a full-potential linearized augmented plane wave method, the calculation of the electronic structures and the magnetic properties on [Cuμ-1,3-N3](ClO4), where L is the tridentate Shiff base, has been performed.

基于广义梯度近似密度泛函和全势能线性缀加平面波方法，本文对聚铜络合物[Cuμ1，3-N3](ClO4)（其中L=tridentate Schiff base为三齿席夫基）的态密度和磁矩进行了计算。

The changes include a volume-fraction correction to account for unmixable atom types in proteins and DNA in addition to the usage of a low-count correction based on bayesian statistics, residue/base-specific atom types,and a shorter cutoff distance for protein-DNA interactions.

而在计算机上模拟研究蛋白质-核酸作用的时候，势能函数的精准是一个很重要的基础。

The vibronic frequencies, Franck-Condon offset, Huang-Rhys parameter, and activation energy are obtained.

使用晶格振动的&呼吸&模型，得到了基态4B1g和第一激发态4B2g的振动势能曲线。

Based on the analysis of the Jahn-Teller effect,vibronic interaction and the resolution of group representations, the possiblegcometrical configurations of 〓 have been derived for the first time, the results arein good agreement with the calculation esults.Firstly, the reasonable dissociative limits for the diatomic molecules of ZrCo,ZrH, CoH, UH,〓 and AlNi have been derived based on the Atomic and MolecularReactive Statics and the resolution of group representations. The groundelectronic states, which are 〓,〓,〓 and 〓 respectively for thesemolecules, have also been optimized based on the RECP method.

本文根据相对论有效原子实势和密度泛函理论方法(B3LYP／SDD与B3LYP／6-311G〓)，用Gaussian-98W程序研究了ZrCo、ZrH、CoH、UH、〓、AlNi、〓、HZrCo和〓分子的分子结构、分析势能函数、微观力学性质和光谱性质；首次建立了计算固体金属氢化物体系宏观性质理论模型，并应用于ZrCo、Zr和Co的氢化反应体系研究，理论计算与实验结果基本一致；基于Monte-Carlo准经典轨线方法，首次研究了H与ZrCo和Co与HZr的分子反应动力学。

The potential force of dominant position of function of the ambient conditions between district, zoology, industry is potential energy of geographical area time, be like all sorts of ambient conditions and these the condition is reasonable the pattern of alleged and geographical zonality that match, decided traditional agriculture is produced.

地域间环境条件、生态功能、产业优势的潜在影响力为地理区际势能，如各种环境条件以及这些条件合理匹配的所谓地理地带性规律，决定了传统的农业生产。

The potential energy created by lifting so much of your body mass above the water on the insweep is converted into kinetic energy going forward.

您在内划期间抬出水面的身体质量产生多少势能，就转化出多少向前运动的动能。

It is also shown that for the system with more than two continua such as RbI, the occurrence of autoionization phenomenon has some relation with potential crossing, and the strength of the cross-coupling is influenced by the external field, too.

另外，在研究具有两个连续态的RbI体系时，自电离现象的发生也与势能面的交叉密切相关，并受外场强度的影响。

Then I used Michael Levitt decoys set to test our new potential function.

并根据这些数据提出了一个新的势能函数。

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