势能面，Potential energy surface，分子的能量与分子内原子的各向坐标有对应关系。
DVR的计算结果，得到了一个密集的网格从头算势能面（PESS）。的从头算电子结构的计算采用的是戴维森校正的MRCI计算，双，三，翻两番-ζ基组外推到完整的基组（CBS）的限制。
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... potential energy gradient 势能梯度 potential energy level 势能面 potential energy minimum 势能最小 ...
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The possible channel leading to the lowest-lying productP1 CH3OC1+O2 and the potential energy surface have obtained.
确定了得到最低能量产物b CH3OCI+OZ可能的反应通道，获得反应势能面。
参考来源 - CHIn this thesis, we have detailedly studied on the potential energy surface and quantum dynamics of the He-LiH complex. There are five sections.
本论文系统地研究了He-LiH体系的势能面和动力学，内容共分五章。
参考来源 - He·2,447,543篇论文数据，部分数据来源于NoteExpress
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.
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.
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