ELECTRON LOCALIZATION IN LIQUID METHANOL, QUANTUM PATH-INTEGRAL SIMULATION

An excess electron in liquid methanol at room temperature was studied using the method of Path-Integral Molecular Dynamics simulation. A com pact charge distribution of an excess electron, suggesting a localized electron state, was found. The charge distribution is centred in a ca vity built of methanol according to the traditional picture of the sol vated electron. Various radial distribution functions were calculated reflecting the correlations between the cavity centre or the electron charge density and the sites of the methanol molecule. The correlation s are stronger than in the case of the hydrated electron. Interpretati on of the radial distribution functions as well as the bond-angle dist ribution functions leads to a picture of 4 methanol molecules forming the solvation shell of the solvated electron. The molecules are orient ed towards the centre of the electron density by the OH bonds. The coo rdination number of the solvated electron agrees with the conclusions from electron magnetic resonance experiments.