期刊
CHEMPHYSCHEM
卷 6, 期 9, 页码 1805-1808出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200500006
关键词
cluster compounds; density functional calculations; energy levels; solvation
The energies of the highest occupied molecular orbital (HOMO) of four simple microsolvated aqua ion clusters (Na+, Ag+, Cl-, CN-) are computed for varying numbers of water molecules. Extrapolating to infinite hydration numbers we find that these energies approach a value of -6 eV This limiting one-electron energy is within a margin of +/-1 eV independent of the character of the ion and is 4 eV lower compared to the estimate obtained for the HOMO energy of the ions in aqueous solution under periodic boundary conditions. We argue that this discrepancy must the attributed to a shift in the reference of the one-electron potential of the periodic solvent model.
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