期刊
JOURNAL OF CHEMICAL PHYSICS
卷 120, 期 10, 页码 4683-4689出版社
AMER INST PHYSICS
DOI: 10.1063/1.1645242
关键词
-
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 of internally consistent geometries and atomization energies for small Li-n and LinH (n=1-4) clusters. In contrast to previous ab initio results, we predict a monotonic increase in atomization energies per atom with increasing cluster size for lithium clusters, in accordance with the historical Knudsen-effusion measurements of Wu. For hydrogenated lithium clusters, our results support previous theoretical work concerning the relatively low atomization energy per atom for Li2H compared to LiH and Li3H. The CCSD(T)/cc-pwCVQZ atomization energies for LiH, Li2H, Li3H, and the most stable isomer of Li4H, including zero-point energy corrections, are 55.7, 79.6, 113.0, and 130.6 kcal/mol, respectively. The latter results are not consistent with the most recent experiments of Wu. (C) 2004 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据