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。
The geometries, vibrational frequencies and the singlet point energy of all stationary points on potential energy surface (PES) are obtained.
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.
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。
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