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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Molecule Clusters
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Hydrogen Molecule Clusters

机译：氢分子团簇

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摘要

Ab initio calculations at the MP2 and coupled cluster levels have been performed for small clusters of hydrogen molecules. A concise model interaction potential was constructed on the basis of ab initio potential surface points for the dimer and on comparison with ab initio results for the trimer and tetramer. The model was used to investigate key features of cluster growth, starting with the aggregation energies for clusters with up to 10 molecules. Fully anharmonic zero-point vibrational energies were evaluated for these clusters and were found to be a sizable fraction of the well depth for small clusters. Calculations on larger clusters were used to follow the approach to regular structures in large aggregations, the energetics of cluster growth, and the internal rotation potential for hydrogen molecules embedded in a large cluster. It was found that the essentially free rotation involves concerted reorientation of hydrogen molecules in the first surrounding shell.
机译：对于氢分子的小簇，已经在MP2和耦合簇水平进行了从头算。基于二聚体的从头算势表面点并与三聚体和四聚体的从头算结果比较，构建了一个简洁的模型相互作用势。该模型用于研究簇生长的关键特征，从具有最多10个分子的簇的聚集能开始。对这些簇评估了完全非谐零点振动能，发现它们是小簇的井深的相当大的一部分。使用较大簇的计算来遵循大聚集体中规则结构的方法，簇生长的能量以及嵌入大簇中的氢分子的内部旋转势。已经发现，基本自由旋转涉及在第一周围壳中氢分子的一致重新取向。

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