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.
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