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- W2050533329 abstract "The vibrational relaxation of OClO in bulk water, acetonitrile, and ethanol is studied using classical and semiclassical molecular dynamics computer simulations. Nonequilibrium classical trajectory calculations provide insight into the early stages of vibrational energy relaxation of highly excited states. Equilibrium force autocorrelation functions are used to determine the relaxation rate for the v=1→v=0 transition. Good agreement with experiments is found. The calculations suggest that the hydrogen bonding in water, as reflected by the high density of librational modes, is the reason for the fast relaxation in this liquid compared with that in ethanol and acetonitrile." @default.
- W2050533329 created "2016-06-24" @default.
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- W2050533329 date "2002-05-06" @default.
- W2050533329 modified "2023-09-26" @default.
- W2050533329 title "Molecular dynamics study of the vibrational relaxation of OClO in bulk liquids" @default.
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- W2050533329 doi "https://doi.org/10.1063/1.1471558" @default.
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