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.
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.
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.
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.
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.
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.
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.
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