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Primary electron localization in polar liquids: Dependence on matrix and temperature

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Computer generated structures of several polar liquids (water at 298 and 373 K, 1-propanol and 2-propanol at 298 K) have been analyzed in order to identify the regions of attractive potential that can serve as pre-existing sites for primary localization of an excess electron. Properties of pre-existing electron traps have been described in terms of statistical distributions of their geometrical parameters, energy levels and persistence times. The obtained results can explain, at least qualitatively, differences in the localization process in the considered matrices.

10.1163/15685670152622086
/content/journals/10.1163/15685670152622086
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/content/journals/10.1163/15685670152622086
2001-10-01
2016-12-10

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