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.
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.
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).
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.
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.
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.
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