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- W2014598415 abstract "The equilibrium, dynamic, and trapping properties of an excess electron in dense helium are simulated. An adiabatic simulation method is used whereby the Schrödinger equation for the electron in the presence of a fixed, classical solvent configuration is solved. The solvent configuration is advanced by molecular dynamics with the force on a particular helium atom arising from the classical helium–helium potential and the expectation value of the electron-helium potential. The equilibrium properties of the electron are contrasted with those obtained by Coker and Berne [D. F. Coker and B. F. Berne, J. Chem. Phys. 89, 2128 (1988)] using a different procedure for generating helium configurations. The diffusion coefficient of the electron is obtained and, for ρ*=ρσ 3=0.9, is De=5.0×10−3 cm2 s−1. This is an order of magnitude greater than the diffusion coefficient of the helium atoms and corresponds to a very mobile electron. The distribution of times for an electron to move between donor and acceptor sites inserted in the system is obtained and shown to yield an average diffusion coefficient consistent with that obtained from the mean square displacement. The ability of the electron to move between the donor and acceptor sites by electron transfer is assessed by evaluating the reorganization energy of the solvent and using conventional electron transfer theory. If the sites are sufficiently far apart, then electron transport via detrapping from the donor site followed by transport to the acceptor site can be competitive with electron transfer as a charge transport mechanism." @default.
- W2014598415 created "2016-06-24" @default.
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- W2014598415 date "1991-06-15" @default.
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- W2014598415 title "Equilibrium, dynamic, and trapping properties of an excess electron in dense helium" @default.
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- W2014598415 doi "https://doi.org/10.1063/1.460110" @default.
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