Electron solvation in methane and ethane
Electron solvation in methane and ethane
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甲烷和乙烷中的电子溶剂化
DOI：
10.1063/1.466210
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发表时间：
1993
影响因子：
4.4
通讯作者：
B. Berne
中科院分区：
文献类型：
--
作者：
Zhihua Liu;B. Berne
采用路径积分蒙特卡罗计算机模拟和快速傅里叶变换- lanczos对角化方法，利用新开发的电子-烷烃赝势，研究了多余电子在液态甲烷和乙烷中的溶剂化。在模拟中，溶剂分子之间的多体极化相互作用采用平均场近似处理。在甲烷中，发现电子在整个流体密度范围内都处于扩展状态。在乙烷中，发现溶剂化的电子逐渐变得局域化或“自困”，空腔形成发生在流体密度下，实验发现电子具有非常低的迁移率，并且电子光导的阈值上升到零以上。比较了未扰动溶剂和电子平衡溶剂中的电子基态能。在相同密度下，这些电子能量在甲烷和低密度乙烷流体中非常接近……
The solvation of excess electrons in fluid methane and ethane is studied by path integral Monte Carlo computer simulation and by the fast‐Fourier‐transform–Lanczos diagonalization method using a newly developed electron‐alkane pseudopotential. Many‐body polarization interactions between solvent molecules are treated using a mean field approximation in the simulation. In methane, it is found that the electron is in an extended state throughout the whole fluid density range studied. In ethane, it is found that the solvated electron gradually becomes localized or ‘‘self‐trapped,’’ with cavity formation occurring at a fluid density where experimentally the electron is found to have a very low mobility and the threshold value for electron photoconduction rises above zero. The electronic ground state energies in the unperturbed solvent and in the electron‐equilibrated solvent were compared. At the same density these electronic energies are very close to each other in methane and in the low density ethane fluids...