Excess electrons in simple fluids. II. Numerical results for the hard sphere solvent
Excess electrons in simple fluids. II. Numerical results for the hard sphere solvent
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简单流体中的多余电子。
DOI：
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发表时间：
1984
期刊：
影响因子：
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通讯作者：
D. M. Richardson
中科院分区：
文献类型：
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作者：
A. Nichols;D. Chandler;Y. Singh;D. M. Richardson
溶剂化过量电子的理论在以前的文件中描述的，现在应用数值。对于一个简单的模型，电子排除在半径为d的球形区域周围的硬球流体中的每个粒子，我们的结果表现出丰富的行为。在λe <$σ（λe是电子的热波长，σ是硬球流体粒子的直径）的所有温度下，我们发现溶剂密度的一个相对窄的过渡区，低于这个过渡区，溶剂化电子扩展，高于这个过渡区，电子局域化。对于λe =10σ和d=σ/2，局域化发生在溶剂密度0.15σ−3附近。过渡区的宽度和位置都随着λe的减小而增加（即，温度升高）。当λe =6σ时，该区域很宽，几乎不可分辨，当d=σ/2时，位于0.3σ−3附近。对于λe <$5 σ，随着密度的增加，没有发现电子的急剧行为，电子从扩展行为过渡到局域行为。局域电子的特征是…
The theory for solvated excess electrons described in an earlier paper is now applied numerically. For the simple model of an electron excluded from spherical regions of radius d surrounding each of the particles in a hard sphere fluid, our results exhibit a rich behavior. At all temperatures for which λe ≫σ, where λe is the thermal wavelength of the electron and σ is the diameter of the hard sphere fluid particles, we find a relatively narrow transition region of solvent densities below which the solvated electron is extended and above which the electron is localized. For λe =10σ and d=σ/2, localization occurs near the solvent density 0.15σ−3. Both the width and location of the transition region increase with decreasing λe (i.e., increasing temperature). When λe =6σ, the region is broad, barely discernible, and located near 0.3σ−3 when d=σ/2. For λe ≲5σ, no precipitous behavior is found as density is increased and the electron passes from extended to localized behavior. The localized electron is characte...