Binding energies of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)
作者： Steven E. Wheeler , Kurt W. Sattelmeyer , Paul v. R. Schleyer , Henry F. Schaefer
DOI: 10.1063/1.1645242
关键词: Coupled cluster 、 Atom 、 Binding energy 、 Cluster size 、 Atomic physics 、 Work (thermodynamics) 、 Chemistry 、 Lithium 、 Metal clusters 、 Ab initio
摘要: Large coupled cluster computations utilizing the Dunning weighted correlation-consistent polarized core-valence (cc-pwCVXZ) hierarchy of basis sets have been conducted, resulting in a panoply internally consistent geometries and atomization energies for small Lin LinH (n=1–4) clusters. In contrast to previous ab initio results, we predict monotonic increase per atom with increasing size lithium clusters, accordance historical Knudsen-effusion measurements Wu. For hydrogenated our results support theoretical work concerning relatively low energy Li2H compared LiH Li3H. The CCSD(T)/cc-pwCVQZ LiH, Li2H, Li3H, most stable isomer Li4H, including zero-point corrections, are 55.7, 79.6, 113.0, 130.6 kcal/mol, respectively. latter not recent experiments
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