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Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out forthe Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil indeuterochloroform solution at room temperature.  Trajectories are analyzed putting special attention to the geometriccorrelations of the $\NHN$ and $\NHO$ hydrogen bonds in the base pair. Further,based on empirical correlations between the hydrogen bond bond length and thefundamental NH stretching frequency its fluctuations are obtained along thetrajectory. Using the time dependent frequencies the infrared lineshape isdetermined assuming the validity of a second order cumulant expansion. Thedeviations for the fundamental transition frequencies are calculated to amountto less than 2% as compared with experiment. The width of the spectrum for the$\NHN$ bond is in reasonable agreement with experiment while that for the$\NHO$ case is underestimated by the present model. Comparing the performanceof different pseudopotentials it is found that the Troullier-Martinspseudopotential with a 70 Ry cut-off yields the best agreement.

QM/MM Simulation of the Hydrogen Bond Dynamics of an Adenine:Uracil Base Pair in Solution. Geometric Correlations and Infrared Spectrum