A DYNAMICAL ANALYSIS OF ENERGY-LEVEL FLUCTUATIONS FOR AN EXCESS ELECTRON IN METHANOL

The dynamics of energy level fluctuations for the equilibrium solvated electron in methanol are evaluated via adiabatic ground state quantum molecular dynamics simulations. The dynamics are analyzed in terms of apparent normal mode spectral densities and contributions from such m echanical elements as solvent librational and translational motions. I t is found that fluctuations of the individual energy levels have subs tantial contributions from translational, librational and vibrational modes. However, the energy gap is completely dominated by the low freq uency translational modes of the solvent. This is in contrast to the e lectron in water, where a significant component arises also from libra tional motion. (C) 1998 Elsevier Science B.V.