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• W2019696087 abstract "Mixed quantum-classical molecular dynamics simulations have been used to examine the contributions of specific solvent degrees of freedom to the non-adiabatic coupling leading to relaxation of the first electronic excited state of an excess electron in methanol. Compared to water, we find that the presence of a reduced number of high frequency modes per solvent molecule and of a smaller number of molecules per unit volume combine to produce a three-fold decrease in the magnitude of the non-adiabatic coupling in methanol. The first solvation shell dominates the electronic coupling, most strongly through rotational and vibrational motions involving the hydrogen atom of the methanol molecule. Considering these results, the excited state lifetime in methanol is estimated to be an order of magnitude longer than in water, of the order of 7 ps. Combined with the result of our previous work (Mosyak et al., J. Chem. Phys. 109 (1998) 6390), which reports relatively much slower solvation dynamics following ground state photoexcitation, compared to water, the current results lead to a firm conclusion regarding corresponding recent experimental data on excited state relaxation as well as classic experiments on solvated electron formation in alcohols. We conclude that the longest time dynamics can be identified with the excited state lifetime, rather than solvation dynamics of the neoformed ground state. It is predicted that for excess electrons in higher alcohols, the non-adiabatic transition should be increasingly induced primarily by molecules of the first solvation shell. This dominance of the first shell coupling should lead to a lifetime that continues to increase to a value at least four times its value in methanol, also consistent with the experiment." @default.
• W2019696087 created "2016-06-24" @default.
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• W2019696087 date "1999-08-01" @default.
• W2019696087 modified "2023-09-26" @default.
• W2019696087 title "The role of specific solvent modes in the non-radiative relaxation of an excess electron in methanol" @default.
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• W2019696087 doi "https://doi.org/10.1016/s0022-2860(99)00189-1" @default.
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