分析了势能面性质对反应截面的影响。
Effects of the properties of potential energy surfaces on the reaction cross sections were discussed.
计算中应用质量加权坐标系下的势能面。
The potential energy surface used in the calculation is the one in mass-weighted coordinates.
由势能面确定了最低能量表面扩散途径。
The existence of the step distinctly changes the activation energy of surface diffusion.
同时研究了两个体系的吸附扩散势能面结构。
Then the structures of potential energy surfaces for the above systems were systematically investigated.
本文较详细地讨论了过渡状态的势能面物理模型。
This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail.
近年来李代数方法成为研究分子势能面的强有力的工具。
In recent years Lie algebraic method has become a powerful tool to study the PES of molecules.
C-H键活化步骤涉及势能面交叉，且自旋交叉与动力学相关。
The entrance channel of the C-H bond activation step involves the spin cross between the singlet and triplet potential energy profiles.
势能面上远离共线型构型的区域特征对此反应的动力学有着较大的影响。
The characteristics of the potential energy surface in the region far away from the collinear geometry have a large influence on the title reaction dynamics.
得到该反应势能面上的各稳定点的几何构型、振动频率和单点能等信息。
The geometries, vibrational frequencies and the singlet point energy of all stationary points on potential energy surface (PES) are obtained.
此外，还用该势能面计算了OCS同位素分子的振动能级，计算结果与实验值也十分吻合。
The vibrational energy levels for some isotopomers of OCS are also investigated using the optimized potential and in excellent agreement with the observed values.
在数值计算中，采用I2的一个二势能面系统，得到了监测基电子态高振动激发波包的吸收光谱。
The detection of a highly vibrationally pump-dumped iodine wave packet dynamics in the ground X state is numerically demonstrated by using a model I2 molecule with two Morse potential surfaces.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
本文主要介绍了用动力学李代数方法构造多原子分子势能面的理论方法，及其在不同分子体系中的应用。
In this paper, the theory of constructing PES of polyatomic molecules by dynamic Lie algebraic method is presented, and its application in different molecular systems is introduced.
反应在二重态和四重态势能面上存在四个交叉点，整个反应在二重态势能面和四重态势能面上交替进行。
There exist four cross points in this process on the PES of four and twain states. The reaction conducts in twain and four situation potential energy surfaces alternately.
在第一章，我们介绍了构造势能面的理论基础，包括数据点的计算、拟合，以及基于势能面的动力学计算。
At Chapter 1. the theoretical basis of constructing the PES is presented, including the calculation, fitting and the dynamics study of the PES.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
另外通过对比总结分析了以及势能面在不同的碰撞能以及不同的振转态下与CS理论计算的结果符合情况是的差异。
Besides, through the comparison the differences between the QCT result and the CS result which at different collision energy and vibration-rotation states on the and potential energy surface(PES).
另外通过对比总结分析了以及势能面在不同的碰撞能以及不同的振转态下与CS理论计算的结果符合情况是的差异。
Besides, through the comparison the differences between the QCT result and the CS result which at different collision energy and vibration-rotation states on the and potential energy surface(PES).
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