期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3094732
关键词
infrared spectra; molecular clusters; negative ions; ultraviolet spectra; visible spectra; water
资金
- National Research Fund of Hungary [T049715, IN69707]
- National Science Foundation [CHE-0615173]
- R. A. Welch Foundation [F-0019]
We present the results of mixed quantum/classical simulations on relaxed thermal nanoscale water cluster anions, (H2O)(n)(-), with n=200, 500, 1000, and 8000. By using initial equilibration with constraints, we investigate stable/metastable negatively charged water clusters with both surface-bound and interior-bound excess electron states. Characterization of these states is performed in terms of geometrical parameters, energetics, and optical absorption spectroscopy of the clusters. The calculations provide data characterizing these states in the gap between previously published calculations and experiments on smaller clusters and the limiting cases of either an excess electron in bulk water or an excess electron at an infinite water/air interface. The present results are in general agreement with previous simulations and provide a consistent picture of the evolution of the physical properties of water cluster anions with size over the entire size range, including results for vertical detachment energies and absorption spectra that would signify their presence. In particular, the difference in size dependence between surface-bound and interior-bound state absorption spectra is dramatic, while for detachment energies the dependence is qualitatively the same.
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