Journal of Physical Chemistry, Vol.100, No.18, 7691-7697, 1996
Electron Localization in Liquid Methanol - Lifetime of the Preexisting Electron Traps
The structure of liquid methanol, obtained by computer simulation, has 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. Only about 4% of the regions of attraction produce the binding level and are able to accommodate the electron-these regions have been considered as pre-existing electron traps. The static and dynamical properties of the traps have been investigated and described in terms of the statistical distributions of their geometrical parameters and their lifetimes, respectively. The analysis performed for liquid methanol at room temperature shows that the average lifetime of the electron traps is on the order of a few tens of femtoseconds. However, the concentration of the pre-existing traps that can survive over a period of several hundred femtoseconds is sufficiently high to justify the commonly assumed "trap-seeking" mechanism of electron trapping in polar media.
Keywords:HYDRATED ELECTRON;SOLVATION DYNAMICS;COMPUTER-SIMULATION;DISORDERED MEDIA;RELAXATION DYNAMICS;QUANTUM SIMULATION;TRAPPING SITES;WATER;SPECTROSCOPY;FEMTOSECOND