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Electron solvation in methane and ethane
1993
Journal of Chemical Physics
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
doi:10.1063/1.466210
fatcat:vbzrq5mwjvbp7cs2ronemjapzi