势能

The curve crossing probability rises gradually with the wavelength, suggesting that the conical intersection be located close to the exit channel. Br is the primary product of the photodissociation of fluorobromobenzene and bromobenzene near 266nm and it is generated through two channels.

由于势能面交叉几率随激光波长的增加有增大的趋势，我们推测势能面的交叉区域应靠近解离通道的出口。o，m，p-C6H4FBr和C6H5Br在266nm激光作用下的光解存在两种解离通道。

Their adsorption rate on the molecular sieve catalysts surface and the stability of their carbonium ions were then obtained based on the molecular simulation on these molecules from their dipole moment, 2-dimensional electrostatic potential energy contours and 3-dimensional electrostatic potential energy isosurface.

采用半经验的AM1量子化学计算方法和静态理论，分别考察了噻吩、 3 甲基噻吩和 2 ，5 二甲基噻吩分子结构特性的不同，从偶极矩、各自垂直于芳香环平面的二维电势能分布曲线和整个分子周围三维电势能分布情况等方面分析了它们在分子筛催化剂表面吸附速度的快慢和生成正碳离子稳定性的高低，进一步比较了噻吩及其衍生物所生成的正碳离子进一步反应的能量变化，从而可判断噻吩及其衍生物裂化脱硫速度的快慢，噻吩及其衍生物裂化脱硫的速度由大到小分别为：2 ，5 二甲基噻吩、 3 甲基噻吩、噻吩。

Key words: The mass of cosmos—that is evaluated from outside of cosmos, does not include the contribution of cosmical potential energy;cosmical potential energy

宇宙的质量——指宇宙外看宇宙内的质量，它并不包含宇宙势能的贡献；宇宙势能

The analytical potential energy functions of the C2S+、A2and B2S+ states of the halogenate calcium molecules CaX (X=Br, Cl, F) are studied using the energy consistent method.

采用研究解析势能函数的能量自洽法Energy Consistent Method，研究了部分卤化钙分子CaX (X=Br， Cl， F)的C2S+、A2和B2S+态等基态和低激发态的解析势能曲线。

In Chapter 2, introduces elementary theory and quantum chemistry computation methods, which mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanism and rules for intersystem crossing.

第二章简要地介绍了量子化学计算方法，主要包括量子化学基本理论和反应势能面、势能面相交与不相交规则、过渡态理论和系间窜越的选择规则。

In the reaction of VS+ with CO2, we suggest that, at low energies, the reaction proceeds along the A' surface and then makes an intersystem crossing to the A surface and yields the ground state product VO+3(-, which may explain the small VO+ cross-section at low energies observed in the experiment.

在VS+和CO2的反应中，我们提出在低能区反应沿A'势能面进行然后和A势能面发生交叉产生基态产物VO+3(-，这也解释了为什么实验上VO+的反应截面很小。

In Chapter 2, simply introduced elementary theory, mainly contained the reaction surface, crossing rules of the potential energy surfaces, tradition transition state theory, spin-orbit coupling mechanismand rules for intersystem crossing.

第二章简要介绍了基本理论，主要包括反应势能面、势能面相与不相交规则、过渡态理论、自旋-轨道偶合机制和系间窜越的选择规则。

Chem. Chem. Phys 2000, 2: 613, Chem. Phys, 2000, 259: 99. The results show that the product rotational angular momentum vector is not only aligned, but also along the y-axis perpendicular to the k-k' scattering plane on both PESs, orientation of product angular momentum vector depends on collision energies and PESs.

结果表明在两个势能面上产物的转动角动量矢量不仅取向，而且沿着y轴垂直于散射平面定向，产物的角动量定向依赖于碰撞能和势能面。

Based on the analysis of the Jahn-Teller effect, vibronic interaction and the resolution of group representations, the possible geometrical configurations of 〓 have been derived for the first time. The Gaussian-98 program has been used to optimize the geometrical configurations of 〓 based on B3LYP/6-311G method. It is found that there are at least six different stable geometrical configurations for 〓 The results show that the multiplicity of 2S＋1=7 for cluster 〓 is the most stable state among the eight geometry configurations.

基于多体项展式理论方法，研究得到了〓、HZrCo和〓三原子分子的分析势能函数，这些分析势能函数正确反映了它们的结构特点，可用于研究HZrCo、〓和〓的微观分子反应动力学。3从群的分解与直积理论出发，通过Jahn-Teller变形，vibronic相互作用以及群表示的分解的分析，首次导出了Jahn-Teller效应引起D〓和〓构型〓分子几何构型变化及其可能的电子状态。

Parameters, a new method was developed with the relationships of the second virial coefficient , the second acoustical virial coefficient and the intermolecular potential function.

利用工质的音速与第二维里系数的关系，推导出第二音速维里系数与分子间势能函数的关系式，提出了一种新的拟合分子间势能模型参数方法。

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