Time-dependent friction effects on vibrational infrared frequencies and line shapes of liquid water
Florian N. Brünig,
Otto Geburtig,
Alexander von Canal
et al.
Abstract:From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged non-linear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits adiabatic contributions at and below the vibrational time scales, but also much slower non-adiabatic contributions, reflecting homogeneous and inhomogeneous line broadening mechanisms, respectively. Compared to the gas phase, hydration softens both stretch and bend potentials, which by it… Show more
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