The current work demonstrates the application of topography‐based Gaussian charge models (GCMs) in studying potential energy surfaces of molecular dimers of water, ammonia, acetylene and benzene in addition to water‐ammonia, water‐acetylene, ammonia‐acetylene, water‐benzene, ammonia‐benzene and acetylene‐benzene complexes. Investigations are also carried for trimer systems of water, ammonia and their mixed compositions. The predicted geometries are in good agreement with those derived from quantum mechanical (QM) calculations and the interaction energy values forecasted deviate not more than ±2 kcal/mol from respective QM counterparts.

中文翻译：

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分子动力学-II前奏：使用高斯电荷模型研究势能表面

当前的工作证明了基于地形的高斯电荷模型（GCMs）在研究水，氨，乙炔和苯的分子二聚体的势能面以及水氨，水-乙炔，氨-乙炔，水-苯的势能面中的应用，氨苯和乙炔苯络合物。还对水，氨及其混合成分的三聚体体系进行了研究。预测的几何形状与从量子力学（QM）计算得出的几何形状非常吻合，并且预测的相互作用能值与相应的QM对应物相差不超过±2 kcal / mol。