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1 Polish Journal of Chemistry

1 1998

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Electron localization in liquid methanol. Quantum Path-Integral simulation

100%

Bartczak W. M. , Sopek M.

tom Vol. 72, nr 7S

1798-1825

An excess electron o liquid methanol at room temperature was studied using the method of Path-Integral Molecular Dynamics simulation. A compact charge distribution of an excess electron, suggesting a localized electron state, was found. The charge distribution is centred in a cavity built of methanol according to the traditional picture of the solvated 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 correlations are stronger than in the case of the hydrated electron. Interpretation of the radial distribution functions as well as the bond-angle distribution functions leads to a picture of 4 methanol molecules forming the solvation shell of the solvated electron. The molecules are oriented towards the centre of the electron density by the OH bonds. The coordination number of the solvated electron agree with the conclusions from electron magnetic resonance experiments.